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CAS No. : | 43088-67-1 | MDL No. : | MFCD00205201 |
Formula : | C7H5ClN2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UAIXPCWTEUFSNI-UHFFFAOYSA-N |
M.W : | 184.65 | Pubchem ID : | 290225 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.39 |
TPSA : | 54.02 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.38 cm/s |
Log Po/w (iLOGP) : | 2.11 |
Log Po/w (XLOGP3) : | 2.88 |
Log Po/w (WLOGP) : | 2.65 |
Log Po/w (MLOGP) : | 1.58 |
Log Po/w (SILICOS-IT) : | 3.74 |
Consensus Log Po/w : | 2.59 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.4 |
Solubility : | 0.0727 mg/ml ; 0.000394 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.67 |
Solubility : | 0.0391 mg/ml ; 0.000212 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.6 |
Solubility : | 0.0463 mg/ml ; 0.000251 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.22 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
39% | at 110℃; for 1 h; | Step 2. Preparation of 4-chloro-5-methyl-thienor2.3-dlpyrimidine; The compound, 5-methyl-thieno[2,3-d]pyrimidin-4-ol, (1.4g, 8.42mmol) prepared in the step 1 was dissolved in phosphorusoxy chloride (5ml). Thereafter, the reaction mixture was stirred at 11O0C for 1 hour. After reaction, the reaction mixture was poured into ice water and chloroform, and washed with water and saturated sodium hydrogen carbonate aqueous solution. Combined organic layer was concentrated under reduced pressure. The residue was purified by recrystallization (n-hexane and ethyl acetate) to give 590mg (yield: 39percent, yellow solid) of the target compound.[514] 1U NMR(400D, CDCI): δ 8.81 (s, IH), 7.24 (s, IH), 2.70 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With dmap; caesium carbonate; In dimethyl sulfoxide; at 130℃; | 4-Chloro-5-methyl-thieno[2,3-d]pyrimidine (35 mg), 5,6-dimethyl-[2,2']bipyridinyl-3-ol (38 mg), and 4-dimethylaminopyridine(69 mg) were dissolved in dimethylsulfoxide (1 ml). Cesium carbonate (185 mg) was added to the solution, and the mixture was stirred at 130C overnight. The reaction mixture was cooled to room temperature, and water was added thereto. The organic layer was extracted with chloroform, and the chloroform layer was then washed with water and saturated brine and was dried over anhydrous sodium sulfate. The solvent was removed by distillation under the reduced pressure, and the residue was purified by thin layer chromatography with a methanol-chloroform system to give the title compound (46 mg, yield 70%). 1H-NMR (CDCl3, 400 MHz): delta 2.41 (s, 3H), 2.56 (d, J = 1.2 Hz, 3H), 2.63 (s, 3H), 7.02 (d, J = 0.7 Hz, 1H), 7.11 (dd, J = 6.1, 6.3 Hz, 1H), 7.46 (s, 1H), 7.66 (dd, J = 7.6, 7.8 Hz, 1H), 7.89 (d, J = 8.1 Hz, 1H), 8.34 (d, J = 4.1 Hz, 1H), 8.44 (s, 1H) Mass spectrometric value (ESI-MS, m/z): 371 (M+Na)+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With dmap; In 1,2-dichloro-benzene; at 130℃; for 2.5h; | 4-Chloro-5-methyl-thieno[2,3-d]pyrimidine (32 mg), 2-phenyl-[1,8]naphthyridin-3-ol (39 mg), and 4-dimethylaminopyridine (64 mg) were suspended in 1,2-dichlorobenzene (1 ml), and the suspension was stirred at 130C for 2.5 hr. The reaction mixture was cooled to room temperature, and an aqueous sodium hydrogencarbonate solution was added to the reaction mixture. The organic layer was extracted with chloroform, and the chloroform layer was then washed with water and saturated brine and was dried over anhydrous sodium sulfate. The solvent was removed by distillation under the reduced pressure, and the residue was purified by thin layer chromatography with a methanol-chloroform system to give the title compound (62 mg, yield 99%). 1H-NMR (CDCl3, 400 MHz): delta 2.61 (d, J = 1.2 Hz, 3H), 7.09 (d, J = 1.5 Hz, 1H), 7.31 - 7.35 (m, 3H), 7.54 (dd, J = 4.1, 8.1 Hz, 1H), 7.92 (m, 2H), 8.15 (s, 1H), 8.25 (dd, J = 1.7, 8.1 Hz, 1H), 8.42 (s, 1H), 9.17 (dd, J = 2.0, 4.1 Hz, 1H) Mass spectrometric value (ESI-MS, m/z): 371 (M+1)+ |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With trichlorophosphate; | d) To 65 g of 5-methylthieno[2,3-d]pyrimidin-4-one was added 50 ML of POCl3, and the mixture was refluxed for three hours, then cooled and concentrated to give a solid. This was cautiously treated with ice and water to hydrolyze the residual POCl3. The pH of the mixture was adjusted to 6 by addition of concentrated ammonium hydroxide. The resulting precipitate was filtered and washed with water to give 7 g of 4-chloro-5-methylthieno[2,3-d]pyrimidine M.P. 135-136C. | |
With N-ethyl-N,N-diisopropylamine; trichlorophosphate; at 100℃; for 1.0h; | Formamide (4 ml) was added to methyl 2-amino-4-methyl-thiophene-3-carboxylate (400 mg), and the mixture was stirred with a microwave reactor at 220C for 20 min. The above reaction was carried out using the same amount of starting materials by additional two batches. The reaction mixtures were cooled to room temperature and were combined together. Water was added thereto, and the organic layer was extracted with methanol/chloroform and was dried over anhydrous sodium sulfate. The solvent was removed by distillation under the reduced pressure, and the residue (1.35 g) as such was used in the next reaction without further purification. A part (300 mg) of the residue was suspended in diisopropylethylamine (1.57 ml). Phosphorus oxychloride (0.84 ml) was added to the suspension, and the mixture was stirred at 100C for one hr. The solvent was removed by distillation under the reduced pressure. Water was then added to the reaction mixture under ice cooling. The aqueous layer was neutralized with an aqueous sodium hydrogencarbonate solution. The organic layer was extracted with ethyl acetate, and the ethyl acetate layer was then washed with water and was dried over anhydrous sodium sulfate. The solvent was removed by distillation under the reduced pressure, and the residue was purified by thin layer chromatography with a methanol-chloroform system to give 4-chloro-5-methyl-thieno[2,3-d]pyrimidine (231 mg, yield 87%) (2 steps). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In ethanol; | Production Example 190. 4-(2-indanylamino)-5-methylthieno[2,3-d]pyrimidine <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (92 mg, 0.50 mmol) (see J. Pharm. Soc. JAPAN, 109, 464 (1989)) and 2-aminoindan (330 mg, 2.5 mmol) in dry ethanol (1 ml) were heated to reflux under an argon atmosphere for 40 minutes. The solvent was distilled off under reduced pressure and the residue obtained was purified by silica gel chromatography (hexane: ethyl acetate = 5: 1) toobtain the title compound (140 mg, 0.50 mmol) having the following physical properties: 1H NMR (400 MHz, CDCl3): delta 2.47 (3H, s), 2.94 (2H, m), 3.50 (2H, m), 5.11 (1H, m), 5.65 (1H, br.), 6.80 (1H, s), 7.19-7.27 (4H, m), 8.47 (1H, s). MS (FAB): m/z 282 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With acetic acid; triethylamine; In ethanol; | Example 27. 4-(5-methoxycarbonylindan-2-yl)amino-5-methylthieno[2,3-d]pyrimidine Using 2-(tert-butoxycarbonylamino)-5-methoxycarbonylindan (60 mg, 0.21 mmol) synthesised in the above Preparation Example 3 , 4N hydrochloric acid-dioxane (1.0 ml) and acetic acid (3.0 ml), and then ethanol (1 ml), triethylamine (88 mul, 0.63 mmol), and <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (39 mg, 0.21 mmol), a similar procedure to Example 24 was carried out. The product obtained was purified by silica gel chromatography (methylene chloride: ethyl acetate = 6: 1) to obtain the title compound (32 mg, 0.094 mmol) having the following physical properties: 1H NMR (400 MHz, CDCl3): delta 2.47 (3H, s), 2.98 (2H, m), 3.54 (2H, m), 3.91 (3H, s), 5.15 (1H, m), 5.60 (1H, br. d), 6.82 (1H, s), 7.32 (2H, m), 7.91 (1H, m), 7.94 (1H, m), 8.48 (1H, s). MS (FAB): m/z 340 (M+H)+. IR (KBr):nu 1720, 1570, 1500, 1270 cm-1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In ethanol; | Example 23. 4-(5-methoxyindan-2-yl]amino-5-methylthieno [2,3-d]pyrimidine Using 2-amino-5-methoxyindan (90 mg) synthesised in b) in the above Preparation Example 1 , <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (90 mg, 0.50 mmol), triethylamine (0.23 ml, 1.7 mmol) and ethanol (1 ml), a similar procedure to b) in Example 19 was carried out. The product obtained was purified by silica gel chromatography (hexane: ethyl acetate = 4: 1) to obtain the title compound (20 mg, 0.064 mmol) having the following physical properties: 1H NMR (400 MHz, CDCl3): delta 2.47 (3H, s), 2.88 (2H, m), 3.45 (2H, m), 3.80 (3H, s), 5.10 (1H, m), 5.13 (1H, br. d), 6.76 (1H, m), 6.80 (2H, m), 8.47 (1H, s). MS (FAB): m/z 312 (M+H)+. | |
With triethylamine; In 5-(furan-2-yl)-4-chlorothieno[2,3-d]pyrimidine; ethanol; | Production Example 212. 4-(5-methoxyindan-2-yl)amino-5-methylthieno[2,3-d]pyrimidine Using 2-amino-5-methoxyindan (90 mg) synthesised in b) in the above Reference Production Example 1 , <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (90 mg, 0.50 mmol), triethylamine (0.23 ml, 1.7 mmol) and ethanol (1 ml), a similar procedure to b) in Production Example 208 was carried out. The product obtained was purified by silica gel chromatography (hexane: ethyl acetate = 4: 1) toobtain the title compound (20 mg, 0.064 mmol) having the following physical properties: 1H NMR (400 MHz, CDCl3): delta 2.47 (3H, s), 2.88 (2H, m), 3.45 (2H, m), 3.80 (3H, s), 5.10 (1H, m), 5.13 (1H, br. d), 6.76 (1H, m), 6.80 (2H, m), 8.47 (1H, s). MS (FAB): m/z 312 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In ethanol; | Example 33. 4-(4-methoxyindan-2-yl)amino-5-methylthieno [2,3-d]pyrimidine Using 2-amino-4-methoxyindan (27 mg, 0.17 mmol) synthesised in the above b) in Preparation Example 5 , <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (31 mg, 0.17 mmol), triethylamine (71 mul, 0.51 mmol), and ethanol (1.5 ml), a similar procedure to b) in Example 19 was carried out. The product obtained was purified by silica gel chromatography (hexane: ethyl acetate = 2: 1) to obtain the title compound (50 mg, 0.16 mmol) having the following physical properties: 1H NMR (400 MHz, CDCl3): delta 2.48 (3H, s), 2.91 (2H, m), 3.49 (2H, m), 5.10 (1H, m), 5.63 (1H, br. d), 6.72 (1H, d, J = 8 Hz), 6.80 (1H, m), 6.87 (1H, d, J = 7 Hz), 7.19 (1H, t, J = 8 Hz), 8.47 (1H, s). MS (FAB): m/z 312 (M+H)+. IR (KBr):nu 3470, 1570, 1490, 1260, 1070 cm-1. | |
With triethylamine; In ethanol; | Production Example 222. 4-(4-methoxyindan-2-yl)amino-5-methylthieno[2,3-d]pyrimidine Using 2-amino-4-methoxyindan (27 mg, 0.17 mmol) synthesised in the above b) in Reference Production Example 5, <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (31 mg, 0.17 mmol), triethylamine (71 mul, 0.51 mmol), and ethanol (1.5 ml), a similar procedure to b) in Production Example 208 was carried out. The product obtained was purified by silica gel chromatography (hexane: ethyl acetate = 2: 1) to obtain the title compound (50 mg, 0.16 mmol) having the following physical properties: 1H NMR (400 MHz, CDCl3): delta 2.48 (3H, s), 2.91 (2H, m), 3.49 (2H, m), 5.10 (1H, m), 5.63 (1H, br. d), 6.72 (1H, d, J = 8 Hz), 6.80 (1H, m), 6.87 (1H, d, J = 7 Hz), 7.19 (1H, t, J = 8 Hz), 8.47 (1H, s). MS (FAB): m/z 312 (M+H)+. IR (KBr):nu 3470, 1570, 1490, 1260, 1070 cm-1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In ethanol; | c) Using 2-amino-5-phenoxyindan hydrochloride (99 mg, 0.36 mmol), ethanol (3 ml), triethylamine (92 mul, 0.66 mmol), and <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (61 mg, 0.33 mmol), a similar procedure to b) in Example 19 was carried out. The product obtained was purified by silica gel chromatography (hexane: ethyl acetate = 1: 1) to obtain the title compound (51 mg, 0.13 mmol) having the following physical properties: 1H NMR (400 MHz, CDCl3): delta 2.47 (3H, s), 2.87 (2H, m), 3.45 (2H, m), 5.05 (2H, s), 5.11 (1H, m), 5.63 (1H, br. d), 6.82 (2H, m), 6.89 (1H, s), 7.15 (1H, d, J = 8 Hz), 7.32-7.44 (5H, m), 8.47 (1H, s). MS (FAB): m/z 388 (M+H)+. IR (KBr): nu 3460, 1570, 1500, 1450, 1240, 1010 cm-1. | |
With triethylamine; In ethanol; | c) Using 2-amino-5-phenoxyindan hydrochloride (99 mg, 0.36 mmol), ethanol (3 ml), triethylamine (92 mul, 0.66 mmol), and <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (61 mg, 0.33 mmol), a similar procedure to b) inProduction Example 208 was carried out. The product obtained was purified by silica gel chromatography (hexane: ethyl acetate = 1: 1) to obtain the title compound (51 mg, 0.13 mmol) having the following physical properties: 1H NMR (400 MHz, CDCl3): delta 2.47 (3H, S), 2.87 (2H, m), 3.45 (2H, m), 5.05 (2H, s), 5.11 (1H, m), 5.63 (1H, br. d), 6.82 (2H, m), 6.89 (1H, s), 7.15 (1H, d, J = 8 Hz), 7.32-7.44 (5H, m), 8.47 (1H, s). MS (FAB): m/z 388 (M+H)+. IR (KBr): nu 3460, 1570, 1500, 1450, 1240, 1010 cm-1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In ethanol; | b) Using 2-amino-5-[(E)-2-(4-methylphenyl)ethenyl]indan hydrochloride (16 mg, 0.06 mmol), ethanol (0.6 ml), triethylamine (50 mul, 0.36 mmol), and <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (11 mg, 0.060 mmol), a similar procedure to b) in Example 19 was carried out. The product obtained was purified by silica gel chromatography (hexane: ethyl acetate = 4: 1) to obtain the title compound (14 mg, 0.035 mmol) having the following physical properties: 1H NMR (400 MHz, CDCl3): delta 2.36 (3H, s), 2.47 (3H, s), 2.93 (2H, m), 3.51 (2H, m), 5.13 (1H, m), 5.63 (1H, br. 6), 6.80 (1H, s), 7.06 (2H, s), 7.16 (2H, m), 7.23 (1H, m), 7.34 (1H, m), 7.41 (3H, m), 8.48 (1H, s). MS (FAB): m/z 398 (M+H)+. IR (KBr): nu 1570, 1500 cm-1. | |
With triethylamine; In ethanol; | b) Using 2-amino-5-[(E)-2-(4-methylphenyl)ethenyl]indan hydrochloride (16 mg, 0.06 mmol), ethanol (0.6 ml), triethylamine (50 mul, 0.36 mmol), and <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (11 mg, 0.060 mmol), a similar procedure to b) in Production Example 208 was carried out. The product obtained was purified by silica gel chromatography (hexane: ethyl acetate = 4: 1) to obtain the title compound (14 mg, 0.035 mmol) having the following physical properties: 1H NMR (400 MHz, CDCl3): delta 2.36 (3H, s), 2.47 (3H, s), 2.93 (2H, m), 3.51 (2H, m), 5.13 (1H, m), 5.63 (1H, br. d), 6.80 (1H, s), 7.06 (2H, s), 7.16 (2H, m), 7.23 (1H, m), 7.34 (1H, m), 7.41 (3H, m), 8.48 (1H, s). MS (FAB): m/z 398 (M+H)+. IR (KBr): nu 1570, 1500 cm-1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In ethanol; | c) Using 5-acetoxy-2-aminoindan hydrochloride (86 mg, 0.38 mmol), <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (76 mg, 0.41 mmol), triethylamine (0.23 ml, 1.6 mmol), and ethanol (6 ml), a similar procedure to b) in Example 19 was carried out. The product obtained was purified by silica gel chromatography (hexane; ethyl acetate = 2: 1) to obtain the title compound (34 mg, 0.10 mmol) having the following physical properties: 1H NMR (400 MHz, CDCl3: delta 2.29 (3H, s), 2.49 (3H, s), 2.92 (2H, m), 3.50 (2H, m), 5.13 (1H, m), 5.62 (1H, br. d), 6.81 (1H, s), 6.91 (1H, dd, J = 2 Hz, 8 Hz), 6.98 (1H, s), 7.24 (1H, d, J = 8 Hz), 8.47 (1H, s). MS (FAB): m/z 340 (M+H)+. | |
With triethylamine; In ethanol; | c) Using 5-acetoxy-2-aminoindan hydrochloride (86 mg, 0.38 mmol), <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (76 mg, 0.41 mmol), triethylamine (0.23 ml, 1.6 mmol), and ethanol (6 ml), a similar procedure to b) inProduction Example 208 was carried out. The product obtained was purified by silica gel chromatography (hexane: ethyl acetate = 2: 1) to obtain the title compound (34 mg, 0.10 mmol) having the following physical properties: 1H NMR (400 MHz, CDCl3): delta 2.29 (3H, s), 2.49 (3H, s), 2.92 (2H, m), 3.50 (2H, m), 5.13 (1H, m), 5.62 (1H, br. d), 6.81 (1H, s), 6.91 (1H, dd, J = 2 Hz, 8 Hz), 6.98 (1H, s), 7.24 (1H, d, J = 8 Hz), 8.47 (1H, s). MS (FAB): m/z 340 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In ethanol; | c) Using 5-benzoyloxy-2-aminoindan hydrochloride (67 mg, 0.35 mmol), <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (68 mg, 0.37 mmol), triethylamine (0.52 ml, 3.7 mmol), and ethanol (6 ml), a similar procedure to b) in Example 19 was carried out. The product obtained was purified by silica gel chromatography (hexane: ethyl acetate = 2: 1) to obtain the title compound (70 mg, 0.17 mmol) having the following physical properties: 1H NMR (400 MHz, CDCl3): delta 2.51 (3H, s), 2.96 (2H, m), 3.53 (2H, m), 5.17 (1H, m), 5.65 (1H, br. d), 6.82 (1H, s), 7.04 (1H, dd, J = 2 Hz, 8 Hz), 7.13 (1H, s), 7.30 (1H, d, J = 8 Hz), 7.51 (2H, t, J = 8 Hz), 7.64 (1H, t, J = 8 Hz), 8.20 (2H, d, J = 8 Hz), 8.48 (1H, s). MS (FAB): m/z 402 (M+H)+. | |
With triethylamine; In ethanol; | c) Using 5-benzoyloxy-2-aminoindan hydrochloride (67 mg, 0.35 mmol), <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (68 mg, 0.37 mmol), triethylamine (0.52 ml, 3.7 mmol), and ethanol (6 ml), a similar procedure to b) inProduction Example 208 was carried out. The product obtained was purified by silica gel chromatography (hexane: ethyl acetate = 2: 1) to obtain the title compound (70 mg, 0.17 mmol) having the following physical properties: 1H NMR (400 MHz, CDCl3): delta 2.51 (3H, s), 2.96 (2H, m), 3.53 (2H, m), 5.17 (1H, m), 5.65 (1H, br. d), 6.82 (1H, s), 7.04 (1H, dd, J = 2 Hz, 8 Hz), 7.13 (1H, s),7.30 (1H, d, J = 8 Hz), 7.51 (2H, t, J = 8 Hz), 7.64 (1H, t, J = 8 Hz), 8.20 (2H, d, J = 8 Hz), 8.48 (1H, s). MS (FAB): m/z 402 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In ethanol; | c) Using N-benzyl-2-amino-5-indan carboxamide hydrochloride (660 mg, 2.2 mmol), ethanol (19 ml), triethylamine (0.94 ml, 6.7 mmol), and <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (410 mg, 2.2 mmol), a similar procedure to b) in Example 19 was carried out. A solid obtained by purifying the product by silica gel chromatography (methylene chloride: ethanol = 95: 5) was washed with ether to obtain the title compound (580 mg, 1.4 mmol) having the following physical properties: 1H NMR (400 MHz, DMSO-d6): delta 2.57 (3H, s), 3.11 (2H, dd, J = 7 Hz, 16 Hz), 3.42 (2H, dd, J = 8 Hz, 10 Hz), 4.47 (2H, d, J = 6 Hz), 5.05 (1H, m), 6.62 (1H, d, J = 7 Hz), 7.15 (1H, s), 7.23 (1H, m), 7.31 (4H, m, 7.72 (1H, d, J = 8 Hz), 7.78 (1H, s), 8.37 (1H, s), 8.92 (1H, m). MS (FAB): m/z 415 (M+H)+. | |
With triethylamine; In ethanol; | c) Using N-benzyl-2-amino-5-indan carboxamide hydrochloride (660 mg, 2.2 mmol), ethanol (19 ml), triethylamine (0.94 ml, 6.7 mmol), and <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (410 mg, 2.2 mmol), a similar procedure to b) in Production Example 208 was carried out. A solid obtained by purifying the product by silica gel chromatography (methylene chloride: ethanol = 95: 5) was washed with ether to obtain the title compound (580 mg, 1.4 mmol) having the following physical properties: 1H NMR (400 MHz, DMSO-d6): delta 2.57 (3H, s), 3.11 (2H, dd, J = 7 Hz, 16 Hz), 3.42 (2H, dd, J = 8 Hz, 10 Hz), 4.47 (2H, d, J = 6 Hz), 5.05 (1H, m), 6.62 (1H, d, J = 7 Hz), 7.15 (1H, s), 7.23 (1H, m), 7.31 (4H, m), 7.72 (1H, d, J = 8 Hz), 7.78 (1H, s), 8.37 (1H, s), 8.92 (1H, m). MS (FAB): m/z 415 (M+H)+. IR (KBr):nu 1650, 1570, 1500 cm-1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In ethanol; | c) Using 2-aminoindan-5-carboxylic acid morpholinamide hydrochloride (750 mg, 2.7 mmol), ethanol (23 ml), triethylamine (1.1 ml, 8.2 mmol), and <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (500 mg, 2.7 mmol), a similar procedure to b) in Example 19 was carried out. The product obtained was purified by silica gel chromatography (methylene chloride: methanol = 95: 5) to yield a fraction, which was then washed with ether to obtain the title compound (680 mg, 1.7 mmol) having the following physical properties: 1H NMR (400 MHz, CDCl3): delta 2.49 (3H, s), 2.96 (2H, dd, J = 5 Hz, 16 Hz), 3.54 (2H, dd, J = 7 Hz, 16 Hz), 3.70 (8H, br. s), 5.10 (1H, m), 5.60 (1H, d, J = 6 Hz), 7.25 (3H, m), 8.41 (1H, s). MS (FAB): m/z 395 (M+H)+. IR (KBr):nu 1570, 1500, 1110 cm-1. | |
With triethylamine; In ethanol; | c) Using 2-aminoindan-5-carboxylic acid morpholinamide hydrochloride (750 mg, 2.7 mmol), ethanol (23 ml), triethylamine (1.1 ml, 8.2 mmol), and <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (500 mg, 2.7 mmol), a similar procedure to b) in Production Example 208 was carried out. The product obtained was purified by silica gel chromatography (methylene chloride: methanol = 95: 5) to yield a fraction, which was then washed with ether to obtain the title compound (680 mg, 1.7 mmol) havingthe following physical properties: 1H NMR (400 MHz, CDCl3): delta 2.49 (3H, s), 2.96 (2H, dd, J = 5 Hz, 16 Hz), 3.54 (2H, dd, J = 7 Hz, 16 Hz), 3.70 (8H, br. s), 5.10 (1H, m), 5.60 (1H, d, J = 6 Hz), 7.25 (3H, m), 8.41 (1H, s). MS (FAB): m/z 395 (M+H)+. IR (KBr):nu 1570, 1500, 1110 cm-1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | In isopropyl alcohol; | Example 37 5-Methyl4-(4-phenoxyanilino)thieno[2,3-d]pyrimidine hydrochloride <strong>[43088-67-1]4-Chloro-5-methylthieno[2,3-d]pyrimidine</strong> (0.185 g, 1.00 mmol) and 4-phenoxyaniline (0.210 g, 1.1 mmol) were reacted in 2-propanol (6 ml) for 17 hours according to Procedure A. The product was obtained as a pale grey solid (0.297 g, 80%), m.p. 218-221 C.; (Found: C, 61.61; H, 4.33, N, 11.25. C19H15N3OS.HCl requires: C, 61.70; H, 4.36; N, 11.36%); deltaH [2H6]-DMSO 8.60 (1H, br s, NH), 8.49 (1H, s, 2-H), 7.68 (2H, d, J 9, 2'-H, 6'-H), 7.33-7.48 (3H, m, 6-H, 3"-H, 5"-H), 7.17 (1H, t, J 9, 4"-H), 7.00-7.10 (4H, m, 3'-H, 5'-H, 2"-H, 6"-H), 2.75 (3H, s, 5-CH3); m/z 333 (M+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
62% | In isopropyl alcohol; | Example 36 4-(4-Cyclohexylmethoxyanilino)-5-methylthieno[2,3-d]pyrimidine hydrochloride <strong>[43088-67-1]4-Chloro-5-methylthieno[2,3-d]pyrimidine</strong> (0.092 g, 0.50 mmol) 4-cyclohexylmethoxyaniline (prepared according to the published method: WO 96/09294) (0.133 g, 0.65 mmol) were reacted in 2-propanol (3.5 ml) for 8 hours according to Procedure A. The product was obtained as a colourless solid (0.120 g, 62%), m.p. 180-183 C.; (Found: C, 60.83; H, 6.10, N, 10.53. C20H23N3OS.HCl.0.25H2O requires: C, 60.90; H, 6.22; N, 10.65%); deltaH [2H6]-DMSO 8.48 (1H, br s, NH), 8.39 (1H, s, 2-H), 7.50 (2H, d, J 9, 2'-H, 6'-H), 7.31 (1H, s, 6-H), 6.97 (2H, d, J 9, 3'-H, 5'-H), 3.81 (2H, d, J 8, CH2), 2.73 (3H, s, 5-CH3), 1.60-1.88 (6H, m) and 0.98-1.45 (5H, m) (cyclohexyl-H11); m/z 354 (M+1+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
49% | In isopropyl alcohol; at 105℃; for 2.0h; | 2-Hydroxyaniline (200 mg, 1.83 mmol, 1 eq) was placed in an Ace pressure tube to which was added <strong>[43088-67-1]4-chloro-5-methyl-thieno[2,3-d]pyrimidine</strong> (338 mg, 1.83 mmol, 1 eq). 2-Propanol (4 ml_) was added and the reaction mixture was stirred at 1050C for 2 hours. The reaction mixture was allowed to cool down to room temperature. The title compound precipitated as the hydrochloride salt and was filtered off. It was then taken in 4 ml_ of sodium hydroxide 5N and precipitated in aqueous as the free base. It was filtered off and dried to yield 2-(5-methyl- thieno[2,3-d]pyrimidin-4-ylamino)-phenol (230 mg, 0.894 mmol, 49%). LCMS; [M+H]+=258, Rt = 1.03 min, 83% purity. |
49% | Compound 62a. 2-(5-Methyl-thieno[2,3-d]pyrimidin-4-ylamino)-phenol: 2-Hydroxyaniline (200 mg, 1.83 mmol, 1 eq) was placed in an Ace pressure tube to which was added 4-Chloro-5-methyl-thieno[2,3-d]pyrimidine (338 mg, 1.83 mmol, 1 eq). 2-Propanol (4 ml) was added and the reaction mixture was stirred at 1050C for 2 hours. The reaction mixture was allowed to cool down to room temperature. The title compound precipitated as the hydrochloride salt and was filtered off. It was then taken up in sodium hydroxide 5N (4 ml) and precipitated in aqueous as the free base. It was filtered off and dried to yield the title compound (230 mg, 0.894 mmol, 49%). LCMS; [M+H]+=258, Rt = 1.03 min, 83% purity. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
44% | In isopropyl alcohol; at 160℃; for 0.75h; | Compound 221 b: (5-Methyl-thieno[2,3-d]pyrimidin-4-yl)-[2-(pyrrolidin-3- yloxy)-phenyl]-amine: A solution of 3-(2-amino-phenoxy)-pyrrolidine-1-carboxylic acid tert-butyl ester (1.51 g, 5.42 mmol, 1.0 eq) and 4-chloro-5-methyIthieno[2,3-d]pyrimidine (1.0 g, 5.42 mmol, 1.0 eq) in IPA (20 ml) was heated in a microwave at 1600C for 45 minutes. The reaction was allowed to cool to room temperature, diluted with water (40 ml), and ammonium hydroxide solution (20 ml) added. The resultant precipitate was isolated by filtration, washed with cyclohexane (2 x 50 ml), washed with diethyl ether (2 x 50 ml). The solid was then purified by column chromatography using 10% MeOH/DCM as eluent to give the title compound (0.78 g, 2.4 mmol, 44%). LCMS; [IvRH]+ = 327, Rt = 1.53 min, 100% purity. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
22% | In isopropyl alcohol; at 120℃; for 18.0h; | Compound 232e: 3-(1 -Methanesulfonyl-pyrrolidin-3-yloxy)-4-(5-methyl- thieno[2,3-d]pyrimidin-4-ylamino)-benzamide: A solution of 4-amino-3-(1-methanesulfonyl-pyrrolidin-3-yloxy)-benzamide (120 mg, 0.40 mmol, 1.0 eq) and <strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> (74 mg, 0.40 mmol, 1.0 eq) in IPA (2 ml) was heated at 12O0C for 18 hours. The reaction was allowed to cool to room temperature, diluted with water (4 ml), and ammonium hydroxide solution (4 ml) added. The resultant precipitate was isolated by filtration, washed with water (3 x 2 ml), washed with cyclohexane (3 x 2 ml) and dried in vacuo to give the title compound as a brown solid (40 mg, 0.09 mmol, 22%). LCMS; [M+H]+ = 448, Rt = 1.83 min, 95% purity. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
0.4% | In propan-1-ol; at 120℃; for 20.0h; | 2-Bromoaniline (0.93 g, 1.0 eq., 5.4 mmol) and 4-chloro-5-methylthienopyrimidine (1 g, 1.0 eq., 5.4 mmol) were suspended in isopropanol (8 ml). The suspension was heated to 12O0C under stirring for 20 hours and then allowed to cool to room temperature. The reaction mixture was concentrated in vacuo. The resultant crude material was purified by chromatography using a gradient of eluant: from 1 to 10% of methanol in dichloromethane. The title compound was isolated as a residue (7 mg, 0.21 mmol, 0.4%). LCMS: [M+H]+=320, Rt = 1.55 min, 100% purity. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
67% | With caesium carbonate; In DMA; at 100℃; for 12.0h; | A suspension of 4~chloro-5-methyl-thieno [2, 3- d]pyrimidine (500 rag, 2.71 mmol) , 2-methoxy-4 -methyl-phenol (393 mg, 2.84 mmol) and cesium carbonate (971 mg, 2.98 mmol) in DMA (5 mL) was stirred at loo 0C for 12 hrs. . The reaction mixture was poured into water, and extracted three times with ether. The organic layer was washed with water, dried over sodium sulfate, filtered and evaporated. The solid residue was triturated in hexane and dried in vacuum, giving the title compound (516 mg, 67%) as a white powder which was used in the next step without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
39% | With trichlorophosphate; at 110℃; for 1.0h; | Step 2. Preparation of 4-chloro-5-methyl-thienor2.3-dlpyrimidine; The compound, 5-methyl-thieno[2,3-d]pyrimidin-4-ol, (1.4g, 8.42mmol) prepared in the step 1 was dissolved in phosphorusoxy chloride (5ml). Thereafter, the reaction mixture was stirred at 11O0C for 1 hour. After reaction, the reaction mixture was poured into ice water and chloroform, and washed with water and saturated sodium hydrogen carbonate aqueous solution. Combined organic layer was concentrated under reduced pressure. The residue was purified by recrystallization (n-hexane and ethyl acetate) to give 590mg (yield: 39%, yellow solid) of the target compound.[514] 1U NMR(400D, CDCI): delta 8.81 (s, IH), 7.24 (s, IH), 2.70 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With toluene-4-sulfonic acid; In isopropyl alcohol; at 100℃; for 20.0h; | Example 164-(6-Chloro-5-methyl-thieno[2,3-clpyhmidin-4-ylamino)-3-ethoxy-benzamide 16.1 3-Ethoxy-4-(5-methyl-thieno[2,3-c/lpyhmidin-4-ylamino)-benzamideA mixture of 4-chloro-5-methyl-thieno[2,3-c/]pyrimidine (1.2 g), 4-amino-3-ethoxy- benzamide (1.1 g) and p-toluenesulfonic acid monohydrate in i-PrOH (20 ml) was stirred at 100C for 20 hours. The mixture was concentrated and the residue was heated in dioxane to reflux. The reaction mixture was quenched with ammonia and water, filtered and the residue was washed with water, diethyl ether and cyclohexane to yield the title compound.Yield: 1.4 g |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With bromine; acetic acid; at 20℃; | 4-Chloro-5-methylthiene[2,3-d]pyrimidine 7 (1 g, 5.4 mmol), prepared according to General Synthetic Method B, was taken up in acetic acid and stirred at room temperature. To this reaction mixture, bromine (1 eq=275 muL, 5.4 mmol) was added and the reaction mixture was stirred for overnight. The reaction was then quenched with ice and stirred until ice melted. Product was then filtered off washed with water and dried to obtain 1 g of 6-bromo-<strong>[43088-67-1]4-chloro-5-methylthieno[2,3-d]pyrimidine</strong> 8 (786 mg, 55% yield) as a pale yellow solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In isopropyl alcohol; at 20 - 60℃; | Example 3 Synthesis of 5-methyl-4-((3-phenyl-isoxazol-5-yl)-methoxy-)-thieno[2,3-d]pyrimidine 0.184 g (1 mmol) of 4-chloro-thieno[2,3-d]pyrimidine was dissolved in 5 ml of dry isopropanol. A solution of 0.175g (1 mmol) of 5-hydroxymethyl-3-phenyl--isoxazole in 5 ml isopropanolwas slowly added dropwise into the reaction system, followed by the addition of 0.101g (1 mmol) freshly distilled triethylamine. The system was stirred at room temperature for 30 min and then was reacted at 60C. After the completion of the reaction monitored by TLC, the reaction solution was concentrated under vacuum. The residue was directly separated on (V(petroleum ether) : V(ethyl acetate) = 9:1-4:1) to give the target compound of 5-methyl-4-((3-phenyl-isoxazol-5-yl)-methoxy-)-thieno[2,3-d]pyrimidine (named S-1 in the following Table). The other compounds were synthesized according to the synthetic process of 5-methyl-4-((3-phenyl-isoxazol-5-yl)-methoxy-)-thieno[2,3-d]pyrimidine. Their structures were determined by analytical methods of IR, 1H NMR, ESI-MS, etc. The physical constants and spectral data of preferred compounds were illustrated in the form of table. | |
With triethylamine; In isopropyl alcohol; | 0.184 g (1 mmol) of 4-chloro-thiophene [2,3-d] pyrimidine was dissolved in 5 mL of dry isopropanol, and 0.175 g (1 mmol)5-hydroxymethyl-3-phenyl - isoxazole 5mL of isopropanol(1 mmol) of freshly distilled triethylamine was added. After stirring at room temperature for 30 min, the reaction was carried out at 60 C. After completion of the reaction by TLC, the reaction solution was concentrated in vacuo.The residue directly column separation V (petroleum ether): V (ethyl acetate) = 9: 1-4: 1) that the target compound 5-methyl-4-[(3-phenylisoxazol-5-yl)-methoxy]-thieno[2,3-d]pyrimidine(Table S-1 below). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In isopropyl alcohol; | General procedure: 0.184 g (1 mmol) of 4-chloro-thiophene [2,3-d] pyrimidine was dissolved in 5 mL of dry isopropanol, and 0.175 g (1 mmol)5-hydroxymethyl-3-phenyl - isoxazole 5mL of isopropanol(1 mmol) of freshly distilled triethylamine was added. After stirring at room temperature for 30 min, the reaction was carried out at 60 C. After completion of the reaction by TLC, the reaction solution was concentrated in vacuo.The residue directly column separation V (petroleum ether): V (ethyl acetate) = 9: 1-4: 1) that the target compound 5-methyl-4-[(3-phenylisoxazol-5-yl)-methoxy]-thieno[2,3-d]pyrimidine(Table S-1 below). |
Tags: 43088-67-1 synthesis path| 43088-67-1 SDS| 43088-67-1 COA| 43088-67-1 purity| 43088-67-1 application| 43088-67-1 NMR| 43088-67-1 COA| 43088-67-1 structure
[ 137240-10-9 ]
4,5-Dichlorothieno[2,3-d]pyrimidine
Similarity: 0.86
[ 18740-39-1 ]
2,4-Dichlorothieno[2,3-d]pyrimidine
Similarity: 0.85
[ 89283-48-7 ]
4-Chloro-6-(methylthio)pyrimidine
Similarity: 0.69
[ 99429-80-8 ]
4,6-Dichlorothieno[2,3-b]pyridine
Similarity: 0.62
[ 137240-10-9 ]
4,5-Dichlorothieno[2,3-d]pyrimidine
Similarity: 0.86
[ 18740-39-1 ]
2,4-Dichlorothieno[2,3-d]pyrimidine
Similarity: 0.85
[ 14080-56-9 ]
Thieno[2,3-d]pyrimidin-4-amine
Similarity: 0.67
[ 99429-80-8 ]
4,6-Dichlorothieno[2,3-b]pyridine
Similarity: 0.62
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H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
Sorry,this product has been discontinued.
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