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CAS No. : | 10541-69-2 | MDL No. : | MFCD00052391 |
Formula : | C7H7Cl2N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AKGJLIXNRPNPCH-UHFFFAOYSA-N |
M.W : | 176.04 | Pubchem ID : | 457600 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 44.14 |
TPSA : | 26.02 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) : | -5.63 cm/s |
Log Po/w (iLOGP) : | 1.93 |
Log Po/w (XLOGP3) : | 2.46 |
Log Po/w (WLOGP) : | 2.3 |
Log Po/w (MLOGP) : | 2.72 |
Log Po/w (SILICOS-IT) : | 2.72 |
Consensus Log Po/w : | 2.43 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.86 |
Solubility : | 0.243 mg/ml ; 0.00138 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.65 |
Solubility : | 0.394 mg/ml ; 0.00224 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.67 |
Solubility : | 0.0375 mg/ml ; 0.000213 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.12 |
Signal Word: | Danger | Class: | 8,6.1 |
Precautionary Statements: | P280-P301+P310-P305+P351+P338-P310 | UN#: | 2922 |
Hazard Statements: | H301-H314 | Packing Group: | Ⅲ |
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 |
---|---|---|
The title compound was obtained in analogy to example 1, using 2, 5-dichlorobenzylamine as R4-CH2-NH2, 2,2,3,3,3-pentafluoro-propylamine as R1R2NH and 2-(bromomethyl)-tetrahydro-2H-pyran as R3-(CH2)m-Br, MS (ISP): 500 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; triethylamine; In ISOPROPYLAMIDE; at 20℃; for 24h; | In a 20 mL scintillation vial, 4-amino-5-cyano-6-ethoxy-pyrindine-2-carboxylic acid (19 mg, 0.09 mmol) was dissolved in DMA (0.7 mL). Then TBTU (30 mg, 0.09 mmol) dissolved in DMA (0.7 mL) was added, followed by the addition of <strong>[10541-69-2]2,5-dichlorobenzylamine</strong> (18 mg, 0.11 mmol, 1.2 eq.) in DMA (0.6 mL). Then TEA (9.37 mg, 0.09 mmol) dissolved in DMA (0.7 mL) was added. The mixture was shaken at room temperature for 24 hours. The crude mixture was purified using reverse phase HPLC (TFA). 1H NMR (500 MHz, DMSO-D6/D2O) ? ppm 1.24 (t, 3H) 4.03-4.86 (m, 4H) 5.88-7.87 (m, 4H). MS (ESI) positive ion 365 (M+H)+; negative ion 363(M?H)?. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; | Step 2 Preparation of N-(2,5-dichlorobenzyl)-8-hydroxy-1,6-naphthyridine-7-carboxamide Triphosgene (0.556 g, 1.87 mmol) was added over 20 mins to a solution of the acid from step 1. (0.89 g, 4.68 mmol) and diisopropylethylamine 3.26 ml, 18.7 mmol) in DMF (22 ml) at 0 C. The dark solution was allowed to warm to room temperature and stirred a further 1 hr. <strong>[10541-69-2]2,5-dichlorobenzylamine</strong> (0.142 ml, 1.05 mmol) was treated with a portion of the above solution (0.58 ml, 0.07 mmol) and the resulting mixture was stirred at room temperature for 16 hrs. The solution was treated with trifluroacetic acid (TFA) (0.025 ml) and purified by preparative HPLC. (Gilson semi preparative HPLC system and a YMC Combiprep Pro Column (50*20 mm I.D., C18, S-5 um, 120A) (available from Waters) eluding with 5-95% acetonitrile/water (0.1% TFA) at 15 ml/min) to afford the title compound after lyophilization. 1H NMR (d6DMSO, 400 MHz) delta 9.90 (1H, br t, J=5.0 Hz)), 9.20 (1H, d, J=4.0 Hz), 8.95 (1H, s), 8.65 (1H, d, J=8.0 Hz), 7.85 (1H, dd, J=8.0 and 4.0 Hz), 7.54 (1H, d, J=8.0 Hz), 7.50-7.30 (2H, m), 4.64 (2H, d, J=5.0 Hz) ppm. FAB MS calcd for C16H11N3O2Cl2 348 (MH+), found 348. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride; In ethyl acetate; acetonitrile; | EXAMPLE 29 Preparation of 2,5-Dichlorobenzyl 3-[2-(2-pyridyl-N-oxide)ethylamino]-6-chloropyrazin-2-one-1-acetamide The title compound was prepared from 2,5-dichlorobenzyl-amine and 3-[2-(2-pyridyl-N-oxide)ethylamino]-6-chloropyrazin-2-one-1-acetic acid according to the general EDC mediated coupling procedure. When conversion of the starting materials was complete, the DMF was removed under reduced pressure. The resulting residue was then stirred while water (which had been rendered mildly basic by the addition of 10% by volume of saturated sodium bicarbonate) was added. Stirring was continued until the product solidified whereupon it was collected via filtration and repeated washing with water. The product was allowed to dry and then it was added to a 1:1 mixture of EtOAc and MeCN. Addition of a 1 M solution of HCl in ether gave the hydrochloride which was then collected via filtration.: 1H NMR (CD3OD) delta8.63 (d, J=6.6 Hz, 1H), 7.80-7.93 (m, 2H), 7.69 (m, 1H), 7.41 (m, 2H), 7.32 (m, 1H), 7.04 (s, 1H), 4.98 (s, 2H), 4.49 (s, 2H), 3.89 (t, J=6.8 Hz, 2H), 3.44 (t, J=6.8 Hz, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
3-[2-(2-Pyridyl)ethylamino]-6-Methyl-1-(2,5-Dichlorobenzyl-acetamido)-2-Pyrazinone STR90 The title compound was prepared from 3-[2-(2-pyridyl)ethylamino]-6-methyl-1-carboxymethylpyrazinone and <strong>[10541-69-2]2,5-dichlorobenzylamine</strong> using the procedure of EXAMPLE V, Step F, mp 188-191 C.: MS (FAB) 446 (M+1)+. | ||
3-[2-(2-Pyridyl)ethylamino]-6-Methyl-1-(2,5-Dichlorobenzyl-acetamido)-2-Pyrazinone The title compound was prepared from 3-[2-(2-pyridyl)ethylamino]-6-methyl-1-carboxymethylpyrazinone and <strong>[10541-69-2]2,5-dichlorobenzylamine</strong> using the procedure of EXAMPLE V, Step F, mp 188-191C: MS (FAB) 446 (M+1)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With HATU; In N,N-dimethyl-formamide; at 20℃; for 1h; | Example 27; A^-(2,5-Dichlorobenzyl)-3-(4-[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-l,2- dihydroquinoIin-5-yl)ethyl]amino}piperidin-l-yl)propanamide; A solution of the product from Example 6 step (iii) (3-[4-([(2i?)-2-[tert- butyl(dimethyl)silyl]oxy}-2-(8-hydroxy-2-oxo-l,2-dihydroquinolin-5- yl)ethyl]amino}piperidin-l-yl]propanoic acid) (O.lg), in dry DMF (2ml) was treated with HATU (0.14g), triethylamine (0.037ml) and l-<strong>[10541-69-2](2,5-dichlorophenyl)methanamine</strong> (72 mg ) at ambient temperature. After 1 h the volatiles were evaporated in vacuo and the residue treated with triethylamine trihydrofluoride (0.175ml) with further stirring for 48 h. The volatiles were evaporated in vacuo and the residue re-dissolved in DMSO (2ml). The residue was loaded onto a Varian SCX column (25 g) which was eluted with 1 : 1 isopropanol/acetontrile (2x40ml) and fractions discarded. The product fractions were eluted with 1 :2:2 ammonium hydroxide/isopropanol/acetonitrile (40ml). The volatiles were evaporated in vacuo to give the crude title product. Purification was by reverse phase HPLC using an Xterra C8 5micron 19x50mm column eluting with a gradient of 95% <n="113"/>0.880 NH3 in acetonitrile to 50% 0.880 NH3 in acetonitrile to give the title compound as a pale yellow foam. Yield: 28 mg MS APCI+ 533/535 [M+H]+1H NMR (300 MHz, d6-DMSO) 8.51(t, IH), 8.17(d, IH), 7.48(m, IH), 7.34(m, 2H), 7.07(d, IH), 6.91(d, IH), 6.50(d, IH)5 4.98(t, IH), 4.30(d, 2H), 2.79(bd, 2H), 2.72(d, 2H), 2.50(m, 2H), 2.43(m, IH), 2.32(t, 2H), 1.93(m, 2H), 1.75(t, 2H), 1.26(m, 2H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
EXAMPLE 262 N-(2,5-dichlorobenzyl)-2-(5-isoquinolinyl)propanamide The title compound was prepared using the procedure described in Example 222B using <strong>[10541-69-2]2,5-dichlorobenzylamine</strong> and 2-(5-isoquinolinyl)propanoic acid instead of 4-(trifluoromethoxy)benzylamine and 5-isoquinolinylacetic acid. MS (ESI+) m/z 359 (M+H)+; MS (ESI-) m/z 357 (M-H)-; 1H NMR (DMSO, 300 MHz) delta 1.54 (d, J 7.1, 3H), 4.20 (m, 2H), 4.53 (q, J 7.1, 1H), 7.06 (s, 1H), 7.32 (d, J 8.4, 1H), 7.44 (d, J 8.4, 1H), 7.51 (s, 1H), 7.78 (t, J 7.8, 1H), 7.90 (d, J 6.5, 1H), 8.16 (d, J 8.1, 1H), 8.26 (d, J 6.4, 1H), 8.60 (d, J 6.2, 1H), 8.65 (t, J 5.8, 1H), 9.49 (s, 1H). | ||
EXAMPLE 262 N-(2,5-dichlorobenzyl)-2-(5-isoquinolinyl)propanamide The title compound was prepared using the procedure described in Example 222B using <strong>[10541-69-2]2,5-dichlorobenzylamine</strong> and 2-(5-isoquinolinyl)propanoic acid instead of 4-(trifluoromethoxy)benzylamine and 5-isoquinolinylacetic acid. MS (ESI+) m/z 359 (M+H)+; MS (ESI-) m/z 357 (M-H)-; 1H NMR (DMSO, 300 MHz) delta 1.54 (d, J 7.1, 3H), 4.20 (m, 2H), 4.53 (q, J 7.1, 1H), 7.06 (s, 1H), 7.32 (d, J 8.4, 1H), 7.44 (d, J 8.4, 1H), 7.51 (s, 1H), 7.78 (t, J 7.8, 1H), 7.90 (d, J 6.5, 1H), 8.16 (d, J 8.1, 1H), 8.26 (d, J 6.4, 1H), 8.60 (d, J 6.2, 1H), 8.65 (t, J 5.8, 1H), 9.49 (s, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2.9% | With sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In ISOPROPYLAMIDE; at 80℃; for 1h; | Example 81 : 4-Chloro-6-(2,5-dichloro-benzylamino)-2H-phthalazin-l-one; A mixture 6-bromo-4-chloro-2H-phthalazin-l-one (150 mg, 0.58 mmol), 2,5- dichloro-benzylamine (0.085 mL, 0.64 mmol), Pd2(dba)3 (53 mg, 0.058 mmol), rac- BINAP (108 mg, 0.17 mmol) and NaOf-Bu (140 mg, 1.45 mmol) in DMA (6 mL) was heated at 8O0C for Ih. The mixture was allowed to cool, diluted with EtOAc (25 mL) and washed with water (25 mL). The organic layer was dried over anhydrous sodium sulfate and concentrated. Chromatography on silica (EtOAc/hexanes) yielded the title compound. 4-Chloro-6-(2,5-dichloro-benzylamino)-2H-phthalazin-l-one: 6 mg (2.9%): m/z (M+eta)=354. 1H-NMR (DMSO-^) delta: 12.39 (s,lH), 7.96 (d,lH), 7.66 (m,lH), 7.53 (d, IH), 7.47 (m,lH), 7.40 (dd,lH), 7.16 (dd,lH), 6.82 (s,lH), 4.50 (d,2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55-C: To a solution of compound 55-B (60 mg, 0.1 mmol) in dichloromethane (10 mL) is added HATU (55 mg, 0.14 mmol), DIEA (0.035 ml, 0.2 mmol), and <strong>[10541-69-2]2,5-dichlorobenzylamine</strong> (23 mg, 0.13 mmol). The mixture is stirred overnight at room temperature, then washed successively with 1M NaHSO4 (10 ml), NaHCO3 saturated (10 ml) and brine (10 ml). The solution is dried on MgSO4, filtered, evaporated and directly used in the next step. MS m/z 659.2 (M+1-Boc). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; at -78 - 20℃; for 1.33333h; | Step 1. N-(2,5-dichlorobenzyl)-2-chloro-5-nitropyrimidin-4-amine (46); [00144] To a solution of 2,4-Dichloro-5-nitropyrimidine (1.1 g, 5.7 mmol) in THF (15 mL) at -78 C was added dropwise a mixture of Diisopropylethylamine (2.2 mL, 12.5 mmol) and 2,5-Dichlorobenzylamine (1.0 g, 5.7 mmol) in THF (10 ml). The resulting suspension was stirred for 50 minutes at -78 C and was then allowed to warm up to room temperature over 30 minutes. The mixture was poured into water, extracted with EtOAc, dried over Na2SO4, filtered and concentrated by rotoevaporation to a crude brown residue. Silica gel chromatography using a gradient of 10 - 15 % EtOAc in petroleum ether as eluent gave N-(2,5-Dichlorobenzyl)-2- chloro-5-nitropyrimidin-4-amine [1 g; Intermediate 46] as an off-white solid. LC-MS: Rt 6.35 min, m/e 332.6 / 334.6; 1HNMR (CDCl3, 300 MHz): delta 9.07 (s, 1H), 8.82 (br s, 1H), 7.46 (d, 1H), 7.31 (m, 1H), 7.27 (m, 1H), 4.89 (d, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
4% | To intermediate 7a (600 mg, 1.94 mmol, 1.00 equiv) in DMF (10 mL) was added (2,5-dichlorophenyi)metbanamine (341 mg. 1.94 mmol, 1.00 equiv) and potassium carbonate (542 mg, 3.92 mmol, 2.00 equiv) and the reaction was stirred for 3 h at 60 C. The reaction was diluted with. 50 mL of ethyl acetate, washed with water (2x50 mL), brine (2x50 mL), dried over anhydrous sodium sulfate and then concentrated. The residue was purified by preparative TLC (petroleum, ether/ethyl acetate (4:1)) followed by preparative reverse-phase HPLC to afford 30.2 mg (4%) of Example 7 bis TFA salt as a pink oil. MS (ES, m/z): 404 [M+H] 1H-NMR (300 MHz, CD3OD) 6 7,70 (s, IH), 7.56-7.47 (m, 2H), 7.29-7.22 (m, 211), 7.14-7.12 (m, 1H), 7.56-7.47 (m, 2H), 6.81 -6.70 (m, 1H), 4.73-4.59 (m, 1H), 4.46-4.30 (m, 3H), 3.83 (s, 1H), 3.54-3.31 (m, 3H), 2.51 (brs, 1H), 1 .63 (s, 1H), 1.24 (d, 6.9 Hz, 2H), 0.96- 0.82 (m, 2H), 0.73-0,62 (m, 1H), 0.52-0.48 (m, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
21% | With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; | To a solution of compound 5 (100 mg, 0.338 mmol) and <strong>[10541-69-2](2,5-dichlorophenyl)methanamine</strong> (72 mg, 0.409 mmol) in DCM (10 mL) was added DIPEA (1 mL), and the reaction mixture was stirred at room temperature overnight. Water was added, and the aqueous layer was extracted with ethyl acetate (50 mL × 3). The organic layer was washed with brine, dried with Na2SO4 and evaporated. The residue was purified by silica gel chromatography with petroleum ether/ethyl acetate (3/1, v/v) to afford 8s (32 mg, 21 %) as a yellow solid. 1H NMR (400 MHz, DMSO-d6) delta 8.68 (d, J=8.4Hz, 1H, 5-H), 8.28 (t, J=5.2Hz, 1H, 7-H), 8.11 (m, 1H, 3-H), 7.88 (t, J=8.0Hz, 1H, 4-H), 7.26 (d, J=7.6Hz, 1H, 8-H), 7.19 (d, J=7.2Hz, 2H, Ar-H), 7.13 (m, 1H, Ar-H), 4.25 (d, J=5.2Hz, 2H, ArCH2), 3.93 (q, J=7.2Hz, 2H, CH2), 1.27 (t, J=7.2 Hz, 3H, CH3). 13C NMR (400 MHz, DMSO-d6) delta 167.48, 143.54, 135.99, 133.09, 132.42, 130.72, 130.57, 130.50, 128.83, 126.53, 125.40, 124.97, 104.32, 42.20, 35.25, 14.13. MS (ESI), m/z for C20H16Cl2N2O3S ([M-H]-): Calcd 434.03, found 433.0. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 4h; | General procedure: A solution of compound 5a (0.2 mmol) was dissolved in DMF (5 ml). Anhydrous K2CO3 (0.2 mmol) and benzyl chloride (0.2 mmol) were added, and the mixture was stirred at room temperature for 4 h. Water (40 ml) was added, and the compound was extracted with dichloromethane, dried with Na2SO4, and the solvent was removed to produce a colorless oily substance, HSP70-(1-20). 4.2.1.10 N-(2,5-dichlorobenzyl)-1-((2-ethoxythiazol-5-yl)methyl)-N-methylpiperidin-4-amine (HSP70-10) 1H NMR (300 MHz, CDCl3-d) delta1.42-1.44 (t,3H); delta1.66-1.69 (m,2H); delta1.81 (m,2H); delta2.02 (m,2H); delta2.26 (s,3H); delta2.48 (m,1H); delta3.00-3.03 (m,2H); delta3.58 (s,1H); delta3.65 (s,1H); delta4.09-4.46 (m,2H); delta6.92 (s,1H); delta7.16-7.17 (m,1H); delta7.27-7.28 (m,1H); delta7.54 (s,3H). MS(TOF) 414.4 (M+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 4h; | General procedure: A solution of compound 5a (0.2 mmol) was dissolved in DMF (5 ml). Anhydrous K2CO3 (0.2 mmol) and benzyl chloride (0.2 mmol) were added, and the mixture was stirred at room temperature for 4 h. Water (40 ml) was added, and the compound was extracted with dichloromethane, dried with Na2SO4, and the solvent was removed to produce a colorless oily substance, HSP70-(1-20). 4.2.1.20 N-(2,5-dichlorobenzyl)-N-methyl-1-((2-(methylthio)thiazol-5-yl)methyl)piperidin-4-amine (HSP70-20) 1H NMR (300 MHz, CDCl3-d): delta1.68-1.69 (m,2H); delta1.81 (m,2H); delta2.04 (m,2H); delta2.26 (s,3H); delta2.47 (m,1H); delta2.69 (s,1H); delta2.98-3.01 (m,2H); delta3.65-3.68 (m,4H); delta7.14-7.17 (m,1H); delta7.27-7.28 (m,1H); delta7.42 (s,1H); delta7.54 (s,1H). MS(TOF) 416.4 (M+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 4h; | General procedure: A solution of yellow oily residue 5d (0.3 mmol) was dissolved in DMF (5 ml). Anhydrous K2CO3 (0.31 mmol) and substituted benzyl chloride (0.31 mmol) were added, and the solution was stirred at room temperature for 4 h. A total of 40 ml waterwas added, and the compound was extracted with dichloromethane and dried with Na2SO4, and the solvent was removed to produce a colorless oily substance, HSP70-(35-56). 4.2.4.17 N-(2,5-dichlorobenzyl)-1-(2-methoxypyrimidin-4-yl)-N-methylpiperidin-4-amine (HSP70-51) 1H NMR (300 MHz, CDCl3-d): delta1.57-1.61 (m,2H); delta1.92-1.95 (d,2H); delta2.24 (s,3H); delta2.76 (m,1H); delta2.86-2.93 (t,2H); delta3.67 (s,2H); delta3.93 (s,3H); delta4.47-4.50 (m,2H); delta6.20-6.21 (d,1H); delta7.22-7.25 (dd,2H); delta7.37 (d,1H); delta7.45-7.47 (d,1H); delta8.02-8.03 (d,1H). MS(TOF) 381.3 (M+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 4h; | General procedure: A solution of yellow oily residue 5d (0.3 mmol) was dissolved in DMF (5 ml). Anhydrous K2CO3 (0.31 mmol) and substituted benzyl chloride (0.31 mmol) were added, and the solution was stirred at room temperature for 4 h. A total of 40 ml waterwas added, and the compound was extracted with dichloromethane and dried with Na2SO4, and the solvent was removed to produce a colorless oily substance, HSP70-(35-56). 4.2.4.10 N-(2,5-dichlorobenzyl)-N-methyl-1-(2-(methylthio)pyrimidin-4-yl)piperidin-4-amine (HSP70-44) 1H NMR (300 MHz, CDCl3-d): delta1.58-1.62 (m,2H); delta1.92-1.95 (d,2H); delta2.25 (s,3H); delta2.52 (s,3H); delta2.86-2.87 (m,1H); delta2.89-2.93 (t,2H); delta3.67 (s,2H); delta4.49-4.51 (m,2H); delta6.22-6.23 (d,1H); delta7.23-7.26 (dd,1H); delta7.38-7.45 (s,1H); delta7.45-7.47 (d,1H); delta8.02-8.04 (d,1H). MS(TOF) 397.4 (M+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In N,N-dimethyl-formamide; at 20℃; for 4h; | General procedure: General procedure 4: 2,4-dichloropyrimidine (40 mmol), tert-butyl methyl(piperidin-4-yl)carbamate (41 mmol), and anhydrous K2CO3 (41 mmol) were added to a 1000 ml three-necked flaskcontaining 300 ml of DMF. The mixture was stirred at room temperaturefor 6 h. A large amount of ice water was added to precipitatea solid. The solid was washed with large amounts of petroleum ether, filtered, and dried in a vacuum. Flash chromatography (ethyl acetate-petroleum ether, 1:2) of the residue was performed to obtain white powder 3b (tert-butyl 1-(2-chloropyrimidin-4-yl) piperidin-4-yl (methyl)carbamate). A solution of yellow oily residue 5d (0.3 mmol) was dissolved in DMF (5 ml). Anhydrous K2CO3 (0.31 mmol) and substituted benzyl chloride (0.31 mmol) were added, and the solution was stirred at room temperature for 4 h. A total of 40 ml waterwas added, and the compound was extracted with dichloromethane and dried with Na2SO4, and the solvent was removed to produce a colorless oily substance, HSP70-(35-56). 4.2.5. General procedure for the synthesis of compounds HSP70-(57-67); General procedure 5: 4, 6-dichloropyrimidine was processed instead of 2, 4-dichloropyrimidine as described in General procedure4 to provide the product HSP70-(57-67). 4.2.5.10 N-(2,5-dichlorobenzyl)-1-(6-methoxypyrimidin-4-yl)-N-methylpiperidin-4-amine (HSP70-66) 1H NMR (300 MHz, CDCl3): delta1.59-1.62 (m,2H); delta1.91-1.94 (m,2H); delta2.25 (s,3H); delta2.75 (m,1H); delta2.85-2.92 (m,2H); delta3.66 (s,2H); delta3.93 (s,3H); delta4.41-4.44 (m,2H); delta5.86 (s,1H); delta7.23-7.25 (t,1H); delta7.38 (m,1H); delta7.45-7.47 (m,1H); delta8.34 (s,1H). MS(TOF) 381.3 (M+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | With potassium carbonate; In tetrahydrofuran; for 16h; | 3-(2,5-Dichlorobenzylamino)-4-nitrobenzonitrile K2CO3 (9.42 g, 68.2 mmol) was added to a mixture of (2,5-dichlorophenyl)-methanamine (10.00 g, 56.8 mmol) and <strong>[218632-01-0]3-fluoro-4-nitrobenzonitrile</strong> (9.44 g, 56.8 mmol) in THF (200 mL). After 16 h Et2O and water were added. The organic phase was separated and the aqueous phase was extracted twice with Et2O. The combined organic layers were dried over Na2SO4, after which the solvent was removed in vacuo. The aqueous layer was extracted twice with EtOAc and the combined organic extracts were dried over Na2SO4, after which the solvent was added to the residue of the first evaporation. The solvent was then removed in vacuo, yielding the title compound (17.94 g, 52.3 mmol, 92%). deltaH (DMSO-d6, 300 MHz) 4.72 (d, 2H, J 6.6 Hz); 7.09 (dd, 1H, J 1.8, 8.7 Hz); 7.41 (m, 3H); 7.54 (dd, 1H, J 4.2, 5.1 Hz); 8.24 (d, 1H, J 8.7 Hz); 8.64 (t, 1H, J 6.3 Hz). MS [ESI+] m/z: 323 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With sodium hydride; In toluene; mineral oil; at 0 - 20℃; for 18h; | INTERMEDIATE 16-Chloro-N-[(2,5 -dichlorophenyl)methyll -3 -nitropyridin-2-amineTo a solution of 2,6-dichloro-3-nitropyridine (5.0 g, 25.9 mmol) and 2,5-dichioro-benzylamine (5.5 g, 4.2 mL) in toluene (20 mL) was added sodium hydride (60%dispersion in mineral oil, 1.9 g, 33.7 mmol) at 0C. The reaction mixture was warmed to room temperature and stirred for 18 h, then quenched with water (50 mL) and extracted with DCM (3 x 50 mL). The organic layers were dried over anhydrous sodium sulfate and concentrated in vacuo. The residue was purified by column chromatography (Si02,100% DCM), yielding the title compound (8.3 g, 96%) as a yellow solid. H (d6-DMSO)7.16 (t,J6.0 Hz, 1H), 8.45 (d,J8.6 Hz, 1H), 7.49 (d,J8.5 Hz, 1H), 7.46-7.43 (m, 1H),7.35 (dd, J 8.5, 2.6 Hz, 1H), 6.83 (d, J 8.6 Hz, 1H), 4.72-4.69 (m, 2H). LCMS (ESj334.0 (M+H), RT 1.71 minutes (Method B). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
General procedure: To a solution of N,N'-carbonyldiimidazole (CDI, 1.64g, 10.1mmol) in DMF (8mL) and acetonitrile (40mL) was added l-phenylalanine methyl ester hydrochloride (2.0g, 9.3mmol) in portions. The solution was stirred at room temperature for 2h. Benzylamine (1g, 9.3mmol) was then added, followed by the addition of triethylamine (1.72mL, 18.6mmol), and the aggregation system began to become clear. The reaction mixture was stirred at room temperature for 24h until completion as monitored by TLC, and then concentrated under reduced pressure. The residue was dissolved in ethyl acetate (50mL) and washed with brine (50mL×3), dried over anhydrous Na2SO4 and concentrated in vacuo. The crude material was recrystallized from ethyl acetate to afford the product I-1a as a white solid (1.22g, 43% yield); |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With sodium hydrogencarbonate; In methanol; at 20℃; | General procedure: A flask was charged with NaHCO3, which was suspended in either MeOH or MeCN. The specified benzylamine was added, followed by methyl toluenesulfonate. After stirring the reaction at r.t. overnight, the solvent was removed and the precipitate was filtered off and washed with CH2Cl2. The combined filtrate and washings were concentrated under reduced pressure, redissolved in a minimum amountof CH2Cl2 and the product was precipitated by addition of Et2O. The precipitate was collected by filtration and washed with further Et2O. If further purification was necessary, it is stated accordingly. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With zirconium(IV) chloride; at 80℃; | To a solution of compound Al (500 mg, 0,65 mmoi) and 2,5-Dichloro-benzyiarnine (467.3 mg, 2.67 mmol) in 1.4-Dioxane (5 mE) was added ZrC14 (155 mg, 0.67 mmoi). The mixture was stirred at 80 O( for overnight. The mixture was quenched with water and extracted with DCM. The organic layer was washed with water and dried over Na2SO4. filtered and concentrated. The residue was purified by flash (MeCN/H2() 50:50-95:5) to afford the crude compounds 71-i and 71-2 (250mg, 415% yield) as yellow solid. LC-MS: m/z 925.5 [M-fHI. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
20.4% | To a solution of compound Al (500 mg, 0,65 mmoi) and 2,5-Dichloro-benzyiarnine (467.3 mg, 2.67 mmol) in 1.4-Dioxane (5 mE) was added ZrC14 (155 mg, 0.67 mmoi). The mixture was stirred at 80 O( for overnight. The mixture was quenched with water and extracted with DCM. The organic layer was washed with water and dried over Na2SO4. filtered and concentrated. The residue was purified by flash (MeCN/H2() 50:50-95:5) to afford the crude compounds 71-i and 71-2 (250mg, 415% yield) as yellow solid. LC-MS: m/z 925.5 [M-fHI. To a solution of compounds 71-i and 71-2 (250 rng, 0.27 mrnoi) in DCM (10 mL) was added DAST (87.3 mg, 0.54 rnmol) at -78 C underN2 pressure. i1e mixture was stirredat -78 C under N2 pressure for Iii. The mixture was quenched with aqueous Nal-ICOi (10 mL) and extracted with DCM (30 mL x 3). The combined organic layer was dried over Ta2SO4 filtered and concentrated. The residue was purified by Prep-HPLC to affordcompound 71(50 mg, yield 20.4%) as yellow solid, Partial 1F1 NMR (CDCl. 300 MFIz): 7.71 (d, J::: 8.1 FIz, 11-1), 7.37-7.30 (m, 21-1), 6.73 (s, 11-1), 4.86 (s, 1H), 475-4.65 (111, 1Ff),4.47-440 (im 1H), -4.34-4.24 (in. 1H), 3.85 (d,J= 16.2 Hz, 1H), 3.67-306 (in, 22H), 2.57-2.46 (m. 1H), 0.85 (t, J= 7,5 Hz. 31-I): LC-MS: m/z 907.5 [M+Hi. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
36% | In propan-1-ol; at 160℃; under 7500.75 Torr; for 1h;Microwave irradiation; Sealed tube; | General procedure: A mixture of 0.55mmol of 8-bromo-7-(2-bromoethyl)theophylline 7a or 8-bromo-7-(3-chloropropyl)theophylline 7b or 8-bromo-7-(4-bromobutyl)theophylline 7c, 1.1mmol of appropriate aromatic amine, 1,6 mmol of TEBA and 1.00ml of propanol was heated in closed vessels in microwave oven (300 Watt, Power Max Off, 160C, 10bar) for 1h. The solvent was removed and the residue was treated with ethanol. The products were purified by crystallization from ethanol or flash column chromatography over silica gel with CH2Cl2 : MeOH (100 : 0 to 80 : 20). The precipitate was filtered off and dried. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With triethylamine In dichloromethane at 0 - 25℃; for 2h; Inert atmosphere; | 4.4.3. General procedure for preparation of compounds Va - Vp General procedure: Substituted Benzyl amine IV (a-p) (10 mmol) in dichloromethane(50 mL) charged with triethylamine (12 mmol), and cooled to 0 °C. 2-bromoacetylbromide (11 mmol) was added drop wise, continued stirring for 2 h at room temperature (monitored by TLC). The resulting mixture was concentrated under reduced pressure and the residue waspurified by column chromatography using EtOAc/Hexanes as eluent to afford the desired product Va - Vp. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | With sulfur; 1-dodecylthiol In tetrahydrofuran at 20℃; for 2h; Sealed tube; chemoselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76% | With triethylamine In dichloromethane at -78 - 20℃; for 15h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
3-[2-(2-Pyridyl)ethylamino]-6-Methyl-1-(2,5-Dichlorobenzyl-acetamido)-2-Pyrazinone STR90 3-[2-(2-Pyridyl)ethylamino]-6-Methyl-1-(2,5-Dichlorobenzyl-acetamido)-2-Pyrazinone STR90 The title compound was prepared from 3-[2-(2-pyridyl)ethylamino]-6-methyl-1-carboxymethylpyrazinone and 2,5-dichlorobenzylamine using the procedure of EXAMPLE V, Step F, mp 188°-191° C.: MS (FAB) 446 (M+1)+. | ||
3-[2-(2-Pyridyl)ethylamino]-6-Methyl-1-(2,5-Dichlorobenzyl-acetamido)-2-Pyrazinone 3-[2-(2-Pyridyl)ethylamino]-6-Methyl-1-(2,5-Dichlorobenzyl-acetamido)-2-Pyrazinone The title compound was prepared from 3-[2-(2-pyridyl)ethylamino]-6-methyl-1-carboxymethylpyrazinone and 2,5-dichlorobenzylamine using the procedure of EXAMPLE V, Step F, mp 188-191°C: MS (FAB) 446 (M+1)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83 mg | With N-ethyl-N,N-diisopropylamine In 2-methoxy-ethanol at 100℃; for 24h; | 7-Benzyl-N-(3-chlorobenzyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (3). General procedure: A mixture of 34b (74 mg,0.30 mmol), DIPEA (0.21 mL, 1.2 mmol) and 3-chlorobenzylamine (0.15 mL, 1.2 mmol) in anhydrous 2-methoxyethan-1-ol (3 mL) was heated at 100 C for 24 h. After being allowedto cool to rt, the reaction mixture was concentrated and the residue was partitioned betweenEtOAc (10 mL) and water (10 mL). After separation, the organic layer was concentratedand the residue was purified by flash column chromatography (10%-80% EtOAc/hexanes)to afford compound 3 as a yellowish solid (79 mg, 74%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
54 mg | With N-ethyl-N,N-diisopropylamine In 2-methoxy-ethanol at 100℃; for 24h; | 7-Benzyl-N-(3-chlorobenzyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (3). General procedure: A mixture of 34b (74 mg,0.30 mmol), DIPEA (0.21 mL, 1.2 mmol) and 3-chlorobenzylamine (0.15 mL, 1.2 mmol) in anhydrous 2-methoxyethan-1-ol (3 mL) was heated at 100 C for 24 h. After being allowedto cool to rt, the reaction mixture was concentrated and the residue was partitioned betweenEtOAc (10 mL) and water (10 mL). After separation, the organic layer was concentratedand the residue was purified by flash column chromatography (10%-80% EtOAc/hexanes)to afford compound 3 as a yellowish solid (79 mg, 74%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
7 mg | With N-ethyl-N,N-diisopropylamine In ethanol at 90℃; for 16h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80 mg | With N-ethyl-N,N-diisopropylamine In ethanol at 90℃; for 16h; Inert atmosphere; |
Tags: 10541-69-2 synthesis path| 10541-69-2 SDS| 10541-69-2 COA| 10541-69-2 purity| 10541-69-2 application| 10541-69-2 NMR| 10541-69-2 COA| 10541-69-2 structure
[ 69957-96-6 ]
(2-Chloro-4-methylphenyl)methanamine
Similarity: 0.97
[ 95-00-1 ]
(2,4-Dichlorophenyl)methanamine
Similarity: 0.95
[ 69957-96-6 ]
(2-Chloro-4-methylphenyl)methanamine
Similarity: 0.97
[ 95-00-1 ]
(2,4-Dichlorophenyl)methanamine
Similarity: 0.95
[ 69957-96-6 ]
(2-Chloro-4-methylphenyl)methanamine
Similarity: 0.97
[ 95-00-1 ]
(2,4-Dichlorophenyl)methanamine
Similarity: 0.95
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