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CAS No. : | 4965-09-7 | MDL No. : | MFCD00798989 |
Formula : | C10H13N | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QPILYVQSKNWRDD-UHFFFAOYSA-N |
M.W : | 147.22 | Pubchem ID : | 92214 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 50.59 |
TPSA : | 12.03 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.97 cm/s |
Log Po/w (iLOGP) : | 2.08 |
Log Po/w (XLOGP3) : | 1.73 |
Log Po/w (WLOGP) : | 1.19 |
Log Po/w (MLOGP) : | 2.1 |
Log Po/w (SILICOS-IT) : | 2.52 |
Consensus Log Po/w : | 1.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.25 |
Solubility : | 0.835 mg/ml ; 0.00567 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.6 |
Solubility : | 3.71 mg/ml ; 0.0252 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -3.41 |
Solubility : | 0.0567 mg/ml ; 0.000385 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.83 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
15% | With sodium t-butanolate;tris-(dibenzylideneacetone)dipalladium(0); XPhos; In tert-butyl alcohol; at 110℃; for 3.0h; | 2. N,N,1,2-tetramethyl-4-(1-methyl-3,4-dihydroquinolin-2(1H)-yl)-1H-benzimidazole-6- carboxamide; <n="33"/>- -A mixture of 0.75 g (2.53 mmol) 4-bromo-N,N,1 ,2-tetramethyl-1 H-benzimidazole-6-carboxamide, 23 mg (0.025 mmol) tris(dibenzylideneacetone)dipalladium(0), 15 mg (0.031 mmol) 2- (dicyclohexylphosphino)-2',4',6'-tri-i-propyl-1 ,r-biphenyl (98%), 0.61 g (6.32 mmol) sodium tert- butoxide and 0.90 g (6.10 mmol) 1-methyl-1 ,2,3,4-tetrahydroisoquinoline in toluene (5.0 ml) and tert- butanol (1.0 ml) was stirred for 3 h at 1100C. The reaction mixture was poured into an ice-cold saturated ammonium chloride solution and extracted with dichloromethane two times. The combined organic layers were dried over anhydrous magnesium sulphate and concentrated in vaccum. The crude mixture was purified by column chromatography (toluene/dioxane/methanol: 6/3/1 ) to times to give 39.0 mg (0.11 mmol / 15%) of the title compound as a light brown solid. I H-NMR^OOMHZ1CDCI3): delta = 1.39 (d, 3 H)7 2.59 (s,3 H),2.75-2.78 (d, 1 H),2.90-3.17 (m, 7 H), 3.62 (dt, 1 H), 3.68 (s, 3 H),4.18 (dd,1 H),5.67-5.71 (me, 1 H), 6.63 (s, 1 H),6.95 (s, 1 H), 7.08-7.18 (m, 4 H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In DMF (N,N-dimethyl-formamide); at 120℃; for 6.0h;Heating / reflux; | A soultion of 5,6-dimethyl-2-(4-methylthiazol-2-yl)amino-4-chloropyrimidine (0.41 g, 1.6 mmol) 1-methyl-1,2,3,4-tetrahydioiasoquinoline(0.47 ml, 3.2 mmol) and dimethylformamide(2ml) was he a ted to 120 C. for 6 hours. diluted with dichiloromethane, and then washed with water. The separated organic layer was dried over anhydrous magnesium sulfate and concentrated. The resulting residue was purified by slica gel column chromatography, using a solution of ethylacetate and hexane (1:2) as a eluent. After evaporating of the solvent, the residual oil was dissolved in a solution of ethyl ether and ethyl acetate and treated with ethylether saturated with hydrochloric acid. The resulting solid was filtered and dried to give 0.5 g of the titled compound. Yield :78%; M.P.: 183-185 C.; 1H-NMR(DMSO-d6): delta 1.6(d, 3H), 2.2(s, 3H), 2.3(s, 3H), 2.4(s, 3H), 2.9(m, 1H), 3.2(m, 1H), 3.7(m, 1H), 4.4(m, 1H), 5.6(m, 1H), 6.7(s, 1H), 7.2(m, 4H), 7.4(m, 1H), 8.0(bs, 1H), 12.8(bs, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96.4% | With triethylamine; In propylene glycol; at 120℃; for 2.0h; | A reaction mixture of 6-methyl-4-chloro-2-(4-fluorophenylamino)pyrimidine(1.4 g, 5.89 mmol), 1-methyl-1,2,3,4-tetrahydroisoquinolin(1.12 g, 7.66 mmol), triethylamine(1.06 ml, 7.66 mmol), and propylene glycol(19 ml) was stirred for 2 hours at 120 C., cooled to a room temperature, diluted with dichloromethane, and washed with water. The separated organic layer was dried over anhydrous sodium sulfate, concentrated under a reduced pressure and the residual oil was purified by a silica gel column chromatography (ethylacetate/n-hexane=1/1) to give 1.98 g of the titled compound. (Yield 96.4%) NMR (CDCl3): 1.5(d, 3H), 2.3(s, 3H), 2.9(m, 2H), 3.5(m, 1H), 4.2(m, 1H), 5.4(br, 1H), 6.0(s, 1H), 6.8(s, 1H), 7.0(m, 2H), 7.2(m, 4H), 7.5(m, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82.8% | hydrochloric acid was added thereto and the mixture was stirred for 10 minutes. This solution was washed three times, each time with 2500 ml of ethyl acetate, and then the aqueous layer was separated, adjusted to pH 12 with sodium hydroxide, and then extracted three times, each time with 3000 ml of ethyl acetate. The extracts were combined, washed with 550 ml of saturated saline, dehydrated with anhydrous magnesium sulfate, and then evaporated under reduced pressure to remove ethyl acetate. The residue was distilled to obtain 78.9 g of the title compound. Yield: 82.8% b.p.: 79-80 C./0.5 torr; NMR(CDCl3, ppm): 1.59(d, 3H), 2.14(s, 1H), 2.76-3.02(m, 2H), 3.10-3.22(m, 1H), 3.34-3.45(m, 1H), 4.22(q, 1H), 7.18-7.31(m, 4H) | |
75.99% | hydrochloric acid was added thereto and the mixture was stirred for 10 minutes. This solution was washed three times, each time with 1000 ml of ethyl acetate, and the resulting aqueous layer was separated, adjusted to pH 12 with sodium hydroxide, and then extracted three times, each time with 2100 ml of ethyl acetate. The extracts were combined, washed with 420 ml of saturated saline, dehydrated with anhydrous magnesium sulfate, and then evaporated under reduced pressure to remove ethyl acetate. The residue was distilled to obtain 18.1 g of the title compound. Yield 75.99% b.p.: 79-80 C./0.5 torr; NMR(CDCl3, ppm): 1.59(d, 3H), 2.14(s, 1H), 2.76-3.02(m, 2H), 3.10-3.22(m, 1H), 3.34-3.45(m, 1H), 4.22(q, 1H), 7.18-7.31(m, 4H) | |
65.39% | hydrochloric acid was added thereto and the mixture was stirred for 10 minutes. This solution was washed three times, each time with 130 ml of dichloromethane, and the resulting aqueous layer was separated, adjusted to pH 12 with sodium hydroxide and then extracted three times, each time with 250 ml of ethyl acetate. The extracts were combined, washed with 40 ml of saturated saline, dehydrated with anhydrous magnesium sulfate and then evaporated under reduced pressure to remove ethyl acetate. The residue was distilled to obtain 2.90 g of the title compound. Yield: 65.39% b.p.: 79-80 C./0.5 torr; NMR(CDCl3, ppm): 1.59(d, 3H), 2.14(s, 1H), 2.76-3.02(m, 2H), 3.10-3.22(m, 1H), 3.34-3.45(m, 1H), 4.22(q, 1H), 7.18-7.31(m, 4H) |
Step 3 1-methyl-1,2,3,4-tetrahydroisoquinoline To the suspension of sodium borohydride (5.28 g, 138 mmol) in ethanol, was added the compound (19.8 g, 133.8 mmol) prepared in Step 2above. The reaction mixture was stirred for 1 hour at room temperature, cooled to below 5 C. acidified with diluted hydrochloric acid, neutralized with sodium hydroxide solution, and extracted with ethyl acetate. The ethyl acetate layer was dried over anhydrous sodium sulfate and concentrated in vacuo to give 18.5 g of the titled compound. | ||
Step 3 Preparation of 1-Methyl-1,2,3,4-Tetrahydroisoquinoline 1.76g of sodium borohydride(46 mM) was suspended in 80 ml of ethanol, and 6.48 g of the compound(44.6 mM) prepared in Step 2 above was added thereto. The resultant mixture was stirred at an ambient temperature for an hour and cooled to below 5 C., which was then acidified by adding dilute hydrochloric acid. After making the reaction solution alkaline by adding sodium hydroxide, it was extracted from ethyl acetate. The ethyl acetate layer was dried over anhydrous sodium sulfate and concentrated under a reduced pressure to give 6.17 g of the title compound as oily substance. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With triethylamine; In ethylene glycol; | EXAMPLE 15 8.12 g(11.2 ml, 80.3 mmole) of triethylamine, 30 ml of n-butanol and 6.58 g(44.1 mmole) of <strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> were added to 40 ml of ethylene glycol. 10.1 g(40.1 mmole) of 4-chloro-2-(4-fluorophenylamino)-5,6-dimethylpyrimidine was added thereto and then reacted at 130 C. for 30 hours under refluxing to prepare 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-pyrimidine. This product was treated according to the procedure detailed in Example 14 to obtain 14.7 g of purified 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine hydrochloride. Yield 91% m.p.: 256 C.; NMR(CDCl3, ppm): 1.58(d, 3H), 2.21(s, 3H), 2.38(s, 3H), 2.84(m, 1H), 3.12(m, 1H), 3.61(m, 2H), 4.23(m, 1H), 5.38(q, 1H), 7.25(m, 6H), 7.61(m, 2H), 10.33 (s, 1H), 13.43(bs, 1H) |
81.1% | With triethylamine; In ethylene glycol; | EXAMPLE 16 45 ml of triethylamine, 50 ml of n-butanol and 32 g(217 mmole) of <strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> were added to 150 ml of ethylene glycol. 51.3 g(203.8 mmole) of 4-chloro-2-(4-fluorophenylamino)-5,6-dimethylpyrimidine was added thereto and then reacted at 135 C. for 28 hours under refluxing to prepare 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine. This product was treated according to the procedure detailed in Example 14 to obtain 66 g of purified 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroiso-quinolin-2-yl)pyrimidine hydrochloride. Yield: 81.1% m.p.: 256 C.; NMR(CDCl3, ppm): 1.58(d, 3H), 2.21(s, 3H), 2.38(s, 3H), 2.84(m, 1H), 3.12(m, 1H), 3.61(m, 2H), 4.23(m, 1H), 5.38(q, 1H), 7.25(m, 6H), 7.61(m, 2H), 10.33 (s, 1H), 13.43(bs, 1H) |
76.5% | With triethylamine; In ethylene glycol; | EXAMPLE 19 110 ml of n-butanol, 240 ml of triethylamine and 236 g(1.60 mmole) of <strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> were added to 600 ml of ethylene glycol. 400 g(1.59 mmole) of 4-chloro-2-(4-fluorophenylamino)-5,6-dimethylpyrimidine was added thereto and then reacted at 140 C. for 48 hours to prepare 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine. This product was treated according to the procedure detailed in Example 14 to obtain 485 g of purified 5,6-dimethyl -2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine hydrochloride. Yield: 76.5% m.p.: 257 C.; NMR(CDCl3, ppm): 1.58(d, 3H), 2.21(s, 3H), 2.38(s, 3H), 2.84(m, 1H), 3.12(m, 1H), 3.61(m, 2H), 4.23(m, 1H), 5.38(q, 1H), 7.25(m, 6H), 7.61(m, 2H), 10.33 (sd, 1H), 13.43(bs, 1H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In ethylene glycol; | EXAMPLE 21 8.12 g(11.2 ml, 80.3 mmole) of triethylamine, 30 ml of n-butanol and 6.58 g(44.1 mmole) of <strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> as prepared in Example 5 were added to 40 ml of ethylene glycol. 10.1 g(40.1 mmole) of 4-chloro-2-(4-fluorophenylamino)-5,6-dimethylpyrimidine was added thereto and then reacted at 130 C. for 30 hours under refluxing to prepare 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine. The reaction solution was cooled to room temperature, diluted with 30 ml of acetone and then added dropwise to 200 ml of water with stirring. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
59.67% | With triethylamine; | EXAMPLE 22 75 ml of triethylamine and 65 g(442 mmole) of <strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> as prepared in Example 7 were added to 100 ml of 1,2-propylene glycol. 100.9 g(0.40 mmole) of 4-chloro-2-(4-fluorophenylamino)-5,6-dimethylpyrimidine was added thereto and then reacted at 120 C. for 64 hours to prepare 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine. This product was treated according to the procedure detailed in Example 21 to obtain 95.1 g of purified 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine hydrochloride. Yield: 59.67% m.p.: 258 C.; NMR(CDCl3, ppm): 1.58(d, 3H), 2.21(s, 3H), 2.38(s, 3H), 2.84(m, 1H), 3.12(m, 1H), 3.61(m, 2H), 4.23(m, 1H), 5.38(q, 1H), 7.25(m, 6H), 7.61(m, 2H), 10.33 (s, 1H), 13.43(bs, 1H) |
57.1% | With triethylamine; | EXAMPLE 17 75 ml of triethylamine and 65 g(442 mmole) of <strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> were added to 100 ml of 1,2-propylene glycol. 100.9 g(0.40 mmole) of 4-chloro-2-(4-fluorophenylamino)-5,6-dimethylpyrimidine was added thereto and then reacted at 120 C. for 64 hours under refluxing to prepare 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine. This product was treated according to the procedure detailed in Example 14 to obtain 91 g of purified 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine hydrochloride. Yield: 57.1% m.p.: 258 C.; NMR(CDCl3, ppm) 1.58(d, 3H), 2.21(s, 3H), 2.38(s, 3H), 2.84(m, 1H), 3.12(m, 1H), 3.61(m, 2H), 4.23(m, 1H), 5.38(q, 1H), 7.25(m, 6H), 7.61(m, 2H), 10.33 (s, 1H), 13.43(bs, 1H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; | EXAMPLE 18 720 ml of triethylamine and 695 g(4.72 mmole) of <strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> were added to 2100 ml of 1,2-propylene glycol. 1179 g(4.68 mmole) of 4-chloro-2-(4-fluorophenylamino)-5,6-dimethylpyrimidine was added thereto and the mixture thereby obtained was reacted at 130 C. for 58 hours to prepare 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine. This product was treated according to the procedure detailed in Example 14 to obtain 1250 g of purified 5,6-dimethyl -2-(4-fluorophenyamino)-4-(1-methyl -1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine hydrochloride. Yield: 66.9% m.p.: 258 C.; NMR(CDCl3, ppm): 1.58(d, 3H), 2.21(s, 3H), 2.38(s, 3H), 2.84(m, 1H), 3.12(m, 1H), 3.61(m, 2H), 4.23(m, 1H), 5.38(q, 1H), 7.25(m, 6H), 7.61(m, 2H), 10.33 (s, 1H), 13.43(bs, 1H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78% | With triethylamine; | EXAMPLE 20 240 ml of triethylamine and 9.7 g(65.8 mmole) of <strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> were added to 25 ml of 1,2-propylene glycol. Then, 15 g(51 mmole) of 4-bromo-2-(4-fluorophenylamino)-5,6-dimethylpyrimidine was added thereto and the mixture thereby obtained was reacted at 110 C. for 28 hours. The resulting product was treated according to the procedure detailed in Example 14 to obtain 15.86 g of purified 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl -1,2,3,4-tetrahydroisoquinolin-yl)pyrimidine hydrochloride. Yield: 78% m.p.: 257 C.; NMR(CDCl3, ppm): 1.58(d, 3H), 2.21(s, 3H), 2.38(s, 3H), 2.84(m, 1H), 3.12(m, 1H), 3.61(m, 2H), 4.23(m, 1H), 5.38(q, 1H), 7.25(m, 6H), 7.61(m, 2H), 10.33 (s, 1H), 13.43(bs, 1H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
73.28% | With triethylamine; | EXAMPLE 23 14 ml of triethylamine and 9.7 g(65.8 mmole) of <strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> as prepared in Example 7 were added to 25 ml of 1,2-propylene glycol. 15 g(51 mmole) of 4-bromo-2-(4-fluorophenylamino)-5,6-dimethylpyrimidine was added thereto and then reacted at 120 C. for 28 hours to prepare 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine. This product was treated according to the procedure detailed in Example 21 to obtain 14.9 g of purified 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl -1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine hydrochloride. Yield: 73.28% m.p.: 257 C.; NMR(CDCl3, ppm): 1.58(d, 3H), 2.21(s, 3H), 2.38(s, 3H), 2.84(m, 1H), 3.12(m, 1H), 3.61(m, 2H), 4.23(m, 1H), 5.38(q, 1H), 7.25(m, 6H), 7.61(m, 2H), 10.33 (s, 1H), 13.43(bs, 1H) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium acetate; | EXAMPLE 14 2.65 g(27 mmole) of potassium acetate and 4.0 g(26.9 mmole) of <strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> were added to 85 ml of n-hexanol and then warmed to 80 C. 6.17 g(24.5 mmole) of 4-chloro-2-(4-fluorophenylamino)-5,6-dimethylpyrimidine was added thereto and then reacted at 140 C. for 28 hours under refluxing to prepare 5,6-dimethyl-2-(4-fluorophenylamino)-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)pyrimidine. The reaction solution was cooled to room temperature, diluted with 20 ml of acetone and then added dropwise to 120 ml of water with stirring. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Preparation 1-13 1,4-Dimethyl-1,2,3,4-Tetrahydroisoquinoline In accordance with the same procedures as in Preparation 1-1, except that 14.5 ml of beta-methylphenethyl-amine(0.1M) and 7.8 ml of acetyl chloride(0.11M) were used as starting materials, 6.6 g of the title compound was prepared. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Preparation 1-8 1-Cyclopropyl-1,2,3,4-Tetrahydroisoquinoline In accordance with the same procedures as in Preparation 1-1, except that 12.5 ml of phenethylamine (0.1M) and 10 ml of cyclopropane carbonylchloride(0.11M) were used as starting materials, 2.5 g of the title compound was prepared. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Preparation 1-7 1-Ethyl-1,2,3,4-Tetrahydroisoquinoline In accordance with the same procedures as in Preparation 1-1, except that 11.3 ml of phenethylamine (90 mM) and 7.8 ml of propionyl chloride(90 mM) were used as starting materials, 8.48 g of the title compound was prepared. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With trifluoroacetic acid; | Preparation 1-5 1-Trifluoromethyl-1,2,3,4-Tetrahydroisoquinoline In accordance with the same procedures as in Preparation 1-1, except that 25 ml of phenethylamine(0.2M) and 30 ml of anhydrous trifluoroacetic acid(0.21M) were used as starting materials, 5.4 g of the title compound was prepared. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With dihydrogen peroxide; | Preparation 12 5,6,7,8-Tetrahydro-1-methylisoquinoline, N-oxide Refer to Chart B (conversion of B-1(a) to B-2). 2.381 g of 1-methyl-tetrahydroisoquinoline, prepared as described in Preparation 11, 12 ml of acetic acid, and 3 ml of a 30% solution hydrogen peroxide are reacted for approximately 6 hours after which one additional ml of 30% hydrogen peroxide is added. An additional ml of 30% hydrogen peroxide is added 14 hours later, and the reaction is stopped 2 hours after that. The mixture is diluted with crushed ice, water, the pH is adjusted to approximately 9-10 with potassium hydroxide, and the solution is extracted with chloroform, washed with brine, and worked up to yield 2.374 g of crude product. The final product (1.00 g; mp 80-83 C.) is obtained by trituration with hexane and removed by filtration of the insoluble N-oxide product from unreacted starting material. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With phosphorus pentaoxide; sodium hydroxide; sodium borohydrid; trichlorophosphate; In methanol; dichloromethane; water; toluene; | 2-(Dichloroacetyl)-<strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> A reaction vessel was charged with 0.1 mol phenethylamine, 100 ml methylene chloride and 50 ml 10% sodium hydroxide. With this mixture at room temperature, 0.11 mol acetyl chloride was added dropwise to the reaction mixture. Then, water was added to the reaction vessel, and the aqueous phase was separated from the organic phase. The organic phase was dried with magnesium sulfate and stripped of solvent providing an amide-containing intermediate product. To this intermediate product was added phosphorus pentoxide and 100 ml phosphorus oxychloride. The mixture was refluxed overnight, then poured into an ice. With the mixture cooled in ice, the mixture was made alkaline with sodium hydroxide. The mixture was extracted with ethyl ether, then the extract was dried with magnesium sulfate and stripped of solvent. The residue was distilled (62 C. a 0.25 mm Hg) to provide 9 g of a yellow oil product identified as containing <strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> (62% yield). A reaction vessel was charged with 9 g of this yellow oil product, 1.17 g sodium borohydride and 80 ml methanol. The mixture was refluxed for three hours. Then, 5 ml 10% sodium hydroxide was stirred into the mixture, followed by addition of 20 ml water. Methanol was stripped from the mixture, water was added, and then the mixture was extracted with methylene chloride. The extract was dried with magnesium sulfate, stripped of solvent, and then distilled to provide 7.4 g of a yellow oil. A reaction vessel was charged with 3 g of this yellow oil, 2.15 ml dichloroacetyl chloride and 20 ml toluene. The reaction mixture was refluxed for one hour, cooled, stripped of solvent, and subjected to Kugelrohr distillation (120 C. a 0.01 mm Hg) to provide 3 g of a yellow oil product having the elemental analysis reported in Table I. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In toluene; | EXAMPLE 2 STR8 2-(2-Chloroacetyl)-<strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> A reaction vessel was charged with 50 ml toluene and 2 g <strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> (prepared by procedure of Example 1,--Method A). Then, 2 ml 2-chloroacetyl chloride was added gradually to the mixture. The reaction mixture was stirred and heated until a homogeneous solution appeared. The mixture was filtered, stripped of solvent, and subjected to Kugelrohr distillation 130 C. a 0.2 mm Hg) to provide 2.7 g of an amber oil product having the elemental analysis reported in Table I. | |
With potassium carbonate; In water; at 4 - 20℃; | General procedure: 5.1.20 1-(3,4-Dihydroisoquinolin-2(1H)-yl)-2-[(1-hydroxycyclohexyl)methyl]amino}ethanone oxalate (5a) To a solution of 1,2,3,4-tetrahydroisoquinoline (2.0 g) in toluene (10 mL) and water (10 mL) was added potassium carbonate (3.2 g) and chloroacetyl chloride (1.4 mL) at 4 C. The reaction mixture was stirred at room temperature for 23 h and then diluted with water, extracted with ethyl acetate, washed with 1 M aqueous hydrochloric acid and brine, dried over magnesium sulfate, and concentrated in vacuo to give 2-chloro-1-(3,4-dihydroisoquinolin-2(1H)-yl)ethanone (2.7 g, 86%) as a pale yellow solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide; In dichloromethane; water; | EXAMPLE 7 STR13 2-(2,2-dichloropropionyl)-<strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> A reaction vessel was chrged with 2 g <strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong>, 10 ml 10% sodium hydroxide and 50 ml methylene chloride. With this mixture stirred, 3 ml 2,2-dichloropropionyl chloride was added dropwise to the mixture. The mixture was stirred for 20 minutes, then water was added. The organic extract was dried with magnesium sulfate, stripped of solvent and subjected to Kugelrohr distillation (170 C. a 0.25 mm Hg) to provide 2.7 g of a yellow oil product having the elemental analysis reported in Table I. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In toluene; | EXAMPLE 6 STR12 2-(2-chloropropionyl)-<strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> A reaction vessel was charged with 50 ml toluene and 2.0 g <strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> (prepared by procedure of Example 1--Procedure A). Then, 2.0 ml 2-chloropropionyl chloride was added gradually to the mixture. The reaction mixture was stirred and heated until a homogeneous solution appeared. The mixture was filtered, stripped of solvent, and subjected to Kugelrohr distillation (150 C. a 0.25 mm Hg) to provide 2.8 g of a yellow oil product having the elemental analysis reported in Table I. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60.4% | Step 2 5,6-Dimethyl-4-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-chloropyrimidine In accordance with the same procedure as in Step 1 of Example 1, except that 1-methyl-1,2,3,4-tetrahydroisoquinoline(3.9 g, 26.4 mmol) and 5,6-dimethyl-2,4-dichloropyrimidine(4.3 g, 24 mmol) prepared in the above Step 1 were used as starting materials, 4.17 g of the titled compound was prepared. (Yield: 60.4%) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
28.9% | With triethylamine; | Step 1 4-(1-Methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-chloropyrimidine A mixture solution of 2,4-dichloropyrimidine(3.0 g, 20 mmol), <strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong>(3.3 g, 22 mmol), triethylamine(3.4 ml, 24.4 mmol) and N,N-dimethyl formamide(20 ml) was stirred for 5 hours, diluted with dichloromethane, washed with water several times. The dichloromethane layer was separated, dried over anhydrous sodium sulfate and then concentrated under a reduced pressure. The resulting residue was crystallized by silica gel column chromatography to give 1.5 g of the titled compound. (Yield: 28.9%) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74.1% | In methanol; dichloromethane; N,N-dimethyl-formamide; | Step 2 6-Methyl-2-(1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-hydroxypyrimidine A mixture solution of 6-methyl-2-chloro-4-hydroxypyrimidine(6 g, 37.5 mmol) prepared in the above Step 1, <strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong>(11.6 g, 78.8 mmol) and N,N-dimethylformamide(30 ml) was stirred at 120 for 2 hours and cooled to give a solid. The resulting solid was dissolved in a mixture solution of dichloromethane and methanol and the undissolved materials were filtered off. The filtrate residue was washed many times with water, dried over anhydrous sodium sulfate, concentrated under reduced pressure to give 7.1 g of titled compound. (Yield: 74.1%) |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium carbonate; In N,N-dimethyl-formamide; at 70℃; for 66.0h; | To a solution of methyl 3-(4-[4-(chloromethyl)benzyl]oxy}phenyl)propanoate (50 mg, 0.16 mmol) in N,N-dimethylformamide (1 mL) were added a solution of <strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> (35 mg, 0.19 mmol) in N,N-dimethylformamide (0.5 mL) and potassium carbonate (33 mg, 0.24 mmol) and the mixture was stirred at 70C for 66 hr. Water (2 mL) was added to the reaction mixture, and the mixture was extracted with dichloromethane (2 mL). The organic layer was concentrated by a GeneVac centrifugation concentration apparatus under reduced pressure. The obtained product was dissolved in methanol (2 mL), and 1 N aqueous sodium hydroxide solution (0.32 mL, 0.32 mmol) was added. The mixture was stirred at room temperature for 18 hr. The reaction mixture was acidified with 1 N hydrochloric acid, and the mixture was extracted with dichloromethane (2 mL). The organic layer was concentrated by a GeneVac centrifugation concentration apparatus under reduced pressure. The residue was purified by preparative HPLC (gradient cycle B) to give the title compound (47.5 mg, yield 57%). MS (ESI+, m/e) 416(M+1). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; | A solution of substrate 2a in acetonitrile (LC-MS grade) was prepared, so that its concentration was 150 mg/ml. A solution of catalyst 1a was prepared by dissolving 5.4 mg of 1a in 1 ml acetonitrile. A round-bottom flask was equipped with a magnetic stirrer and a septum with a needle, and pre-heated on a water bath. The initial volume of acetonitrile was transferred into the flask, the hydrogenation mixture (HM) consisting of formic acid (FA) and triethylamine (TEA) was added, followed by the solution of the catalyst. Active catalytic species 1b was allowed to form by stirring the mixture for 5 min. After that, the solution of 2a (S) was added. Standard reaction conditions: 0.11 mmol 2a; 2a/1a (S/C) ratio 100; HM/S ratio 8.83; FA/TEA ratio 2.5, total reaction mixture volume 1500 mul, concentration 7% (see Section 2.1), temperature 30 C. All ratios are molar. Samples were taken in the following way: the calculated amount of the reaction mixture containing approximately 2 mg total of 2b and 3 was transferred into a vial containing saturated aqueous solution of sodium carbonate (1 ml). The mixture was shaken well and extracted with diethyl ether (3 × 1 ml). The extract was dried over anhydrous magnesium sulfate and stripped in a stream of argon to dryness. The residue was dissolved in acetonitrile (700 mul) and analyzed on GC for conversion. After that, triethylamine (20 mul) and (-)-menthyl chloroformate 6 (10 mul) were added to the sample, affording a pair of diastereomeric carbamates 7a, 7b. The mixture was analyzed on GC for enantioselectivity (Scheme 5). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 23℃; for 0.5h; | General procedure: To a stirring solution of 2-[4-(methyloxy)phenyl]amino}-1,3-thiazole-4-carboxylic acid (95 mg, 0.380 mmol) and BOP (201 mg, 0.456 mmol) in N,N-Dimethylformamide (DMF) (2 mL) stirred at room temperature was added 1,2,3,4-tetrahydroisoquinoline (0.15 mL, 1.183 mmol). The reaction mixture was stirred at 23 C (room temperature) for 30 minutes. The reaction mixture was taken up in methanol (1 mL) and purified by Prep HPLC (Gilson) using a Sunfire Prep C18 column (5 uM, 30 x 75 mm, i.d.) eluting with water (+ 0.1% TFA) / acetonitrile (+ 0.1% TFA) (20% ? 60%, 50 mL/min) over a 12-minute gradient. The appropriate fractions (Ret time = 10.7 mins) were combined and freeze dried to give 4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-[4-(methyloxy)phenyl]-1,3-thiazol-2-amine (125 mg, 0.335 mmol, 88 % yield) as an off-white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 23℃; for 0.5h; | General procedure: To a stirring solution of 2-[4-(methyloxy)phenyl]amino}-1,3-thiazole-4-carboxylic acid (95 mg, 0.380 mmol) and BOP (201 mg, 0.456 mmol) in N,N-Dimethylformamide (DMF) (2 mL) stirred at room temperature was added 1,2,3,4-tetrahydroisoquinoline (0.15 mL, 1.183 mmol). The reaction mixture was stirred at 23 C (room temperature) for 30 minutes. The reaction mixture was taken up in methanol (1 mL) and purified by Prep HPLC (Gilson) using a Sunfire Prep C18 column (5 uM, 30 x 75 mm, i.d.) eluting with water (+ 0.1% TFA) / acetonitrile (+ 0.1% TFA) (20% ? 60%, 50 mL/min) over a 12-minute gradient. The appropriate fractions (Ret time = 10.7 mins) were combined and freeze dried to give 4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-[4-(methyloxy)phenyl]-1,3-thiazol-2-amine (125 mg, 0.335 mmol, 88 % yield) as an off-white solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
100% | With tetrabutylammomium bromide; In 5,5-dimethyl-1,3-cyclohexadiene; at 135 - 140℃; for 33.0h; | A mixture of4-chloro-2-(4-fluorophenylamino)-5,6-dimethylpyrimidine (VII) (50 g), 1- methyl-l,2,3,4-tetrahydroisoquinoline (III) (43.86 g),and TBAB (5 g) in xylene (400 ml) was heated to 135-140C for 33 hours. The reaction mixture was cooled to 25-30C and water (100 ml) was added to it. The pH of the reaction mixture was adjusted to about 0.6 with cone. HC1. The reaction mixture was cooled to 0-5C and stirred for 2 hours. The solid was filtered, washed with water and dried under vacuum. Yield: quantitative. |
89.9% | The preparation step includes under the protection of nitrogen, successively adding 20.1 g of 4-chloro-2-(4-fluoroaniline)-5,6-dimethylpyrimidine, 14.1 g of <strong>[4965-09-7]1-methyl-1,2,3,4-tetrahydroisoquinoline</strong> and 16 g of ethylene glycol in a reactor, stirring and heating for reaction at 120-130 C., cooling after the reaction, and adding 70% of ethanol. Then adding hydrochloric acid to adjust pH to 1, stirring and cooling to room temperature, filtering, washing the filter cake with water, and washing with 70% of ethanol to obtain 28.7 g of white powder, and the product yield is 89.9%. | |
86% | In Example 2, 4-chloro-2-(4-fluorophenylamino)-5,6-dimethylpyrimidine (90.0 g, 0.358 mol), 1-methyl-1,2,3,4-tetrakis Hydroisoquinoline (52.7 g, 0.358 mol),Ethanol (900 mL), triethylamine (39.8 g, 0.393 mol), potassium iodide (0.5 g), and the quaternary phosphonium salt-supported phase transfer catalyst (1.8 g) prepared in Example 1 were added to the reaction flask and the mixture was warmed to reflux ( 70-80C) reaction for 16 to 24 hours,After the end of the reaction, the catalyst was removed by hot filtration (recyclable), and the concentrated hydrochloric acid solution was added dropwise to the filtrate to adjust the solution to pH 3-4. The mixture was stirred at 20C or lower for 1-2 hours, filtered, and dried to give 123 g of the title compound.99.95% purity, yield 86%. |
Tags: 4965-09-7 synthesis path| 4965-09-7 SDS| 4965-09-7 COA| 4965-09-7 purity| 4965-09-7 application| 4965-09-7 NMR| 4965-09-7 COA| 4965-09-7 structure
[ 25939-81-5 ]
1-Ethyl-1,2,3,4-tetrahydroisoquinoline
Similarity: 0.97
[ 180272-45-1 ]
(1R)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline
Similarity: 0.94
[ 22990-19-8 ]
1-Phenyl-1,2,3,4-tetrahydroisoquinoline
Similarity: 0.94
[ 29726-60-1 ]
3-Methyl-1,2,3,4-tetrahydroisoquinoline
Similarity: 0.94
[ 118864-75-8 ]
(S)-1-Phenyl-1,2,3,4-tetrahydroisoquinoline
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