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1-Pyrrolidinamine → 1-((S)-3-(4-dimethylamino-benzo[4,5]thieno[3,2-d]pyrimidin-2-ylamino)pyrrolidin-1-yl)-2-(4-trifluoromethoxy-phenyl)ethanone

HRID 1666637
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HRID 1666637 반응식
NN1CCCC1.[CH3:7][N:8]([CH3:28])[C:9]1[C:10]2[S:23][C:22]3[CH:24]=[CH:25][CH:26]=[CH:27][C:21]=3[C:11]=2[N:12]=[C:13]([NH:15][C@H:16]2[CH2:20][CH2:19][NH:18][CH2:17]2)[N:14]=1.[F:29][C:30]([F:43])([F:42])[O:31][C:32]1[CH:37]=[CH:36][C:35]([CH2:38][C:39](O)=[O:40])=[CH:34][CH:33]=1.C1C=CC2N(O)N=NC=2C=1.CCN=C=NCCCN(C)C.Cl>CN(C=O)C.C(OCC)(=O)C>[CH3:7][N:8]([CH3:28])[C:9]1[C:10]2[S:23][C:22]3[CH:24]=[CH:25][CH:26]=[CH:27][C:21]=3[C:11]=2[N:12]=[C:13]([NH:15][C@H:16]2[CH2:20][CH2:19][N:18]([C:39](=[O:40])[CH2:38][C:35]3[CH:36]=[CH:37][C:32]([O:31][C:30]([F:42])([F:29])[F:43])=[CH:33][CH:34]=3)[CH2:17]2)[N:14]=1
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참가 물질

8

반응물 5

HCID 279461-PyrrolidinamineHCID 757711-HydroxybenzotriazoleHCID 27239391,3-Propanediamine, N'-(ethylcarbonimidoyl)-N,N-dimethyl-, monohydrochlorideHCID 27773192-[4-(Trifluoromethoxy)phenyl]acetic acidHCID 57970187(S)-3-(4-dimethylamino-benzo[4,5]thieno[3,2-d]pyrimidin-2-ylamino)pyrrolidine

생성물 1

HCID 57970214
1-((S)-3-(4-dimethylamino-benzo[4,5]thieno[3,2-d]pyrimidin-2-ylamino)pyrrolidin-1-yl)-2-(4-trifluoromethoxy-phenyl)ethanone
수율 16%

시약·촉매·용매 2

HCID 6228Dimethylformamide용매HCID 8857Ethyl Acetate용매

실험 절차

A mixture of 2,4-dichlorobenzo[4,5]thieno[3,2-d]pyrimidine (1.0 g), 50% aqueous dimethyl amine (2 mL), ethanol (10 mL), and 1,4-dioxane (10 mL) was stirred at 40° C. for 1 h. Water was added to the reaction mixture, the resulting solids were collected by filtration and washed with water to obtain 2-chloro-4-dimethylamino-benzo[4,5]thieno[3,2-d]pyrimidine (0.98 g). (2) To a mixture of 2-chloro-4-dimethylamino-benzo[4,5]thieno[3,2-d]pyrimidine (0.10 g), Pd2(dba)3 (0.035 g), Xantphos (0.066 g), (S)-t-butyl 3-aminopyrrolidine-1-carboxylate (0.071 mL), and 1,4-dioxane (1 mL) was added sodium t-butoxide (0.11 g) under nitrogen atmosphere, and the mixture was stirred at 60° C. for 6 h and then at room temperature for 15 h. The reaction mixture was diluted with ethyl acetate and water, then the interlayer was removed by Celite filtration, and the organic layer was washed with saturated brine. The organic layer was dried with anhydrous magnesium sulfate, then the desiccant was removed by filtration, the filtrate was concentrated under reduced pressure, and the residue was purified by silica gel column chromatography (ethyl acetate/hexane=2:1) to obtain t-butyl (S)-3-(4-dimethylamino-benzo[4,5]thieno[3,2-d]pyrimidin-2-ylamino)pyrrolidine-1-carboxylate (0.13 g). (3) To a solution of t-butyl (S)-3-(4-dimethylamino-benzo[4,5]thieno[3,2-d]pyrimidin-2-ylamino)pyrrolidine-1-carboxylate (0.13 g) in 1,4-dioxane (1 mL) were added several drops of a solution (1 mL) of 4 M HCl in 1,4-dioxane and concentrated hydrochloric acid, and the mixture was stirred at room temperature for 3 h. To the reaction suspension was added a small amount of methanol, the mixture was stirred, followed by addition of ethyl acetate, and the solids were collected by filtration. The resulting solids were dissolved in ethyl acetate and 1 M aqueous sodium hydroxide, and the aqueous layer was extracted with ethyl acetate. The organic layer was dried with anhydrous magnesium sulfate, then the desiccant was removed by filtration, and the filtrate was concentrated under reduced pressure to obtain (S)-3-(4-dimethylamino-benzo[4,5]thieno[3,2-d]pyrimidin-2-ylamino)pyrrolidine (0.092 g). (4) To a solution of (S)-3-(4-dimethylamino-benzo[4,5]thieno[3,2-d]pyrimidin-2-ylamino)pyrrolidine (0.091 g) in DMF (2 mL) were added 4-trifluoromethoxyphenylacetic acid (0.096 g), HOBt (0.039 g), and EDC.HCl (0.17 g), and the mixture was stirred at room temperature for 1 h. The reaction solution was diluted with ethyl acetate, and then the organic layer was washed with saturated aqueous sodium hydrogencarbonate and saturated brine and dried with anhydrous magnesium sulfate. The desiccant was removed by filtration, and the filtrate was concentrated under reduced pressure. The residue was purified by silica gel column chromatography (chloroform/methanol=40:1) to obtain white solid 1-((S)-3-(4-dimethylamino-benzo[4,5]thieno[3,2-d]pyrimidin-2-ylamino)pyrrolidin-1-yl)-2-(4-trifluoromethoxy-phenyl)ethanone (0.024 g).

후처리

  1. washthe organic layer was washed with saturated aqueous sodium hydrogencarbonate and saturated brine
  2. dry with materialdried with anhydrous magnesium sulfate
  3. customThe desiccant was removed by filtration
  4. concentrationthe filtrate was concentrated under reduced pressure
  5. customThe residue was purified by silica gel column chromatography (chloroform/methanol=40:1)

출처 및 근거

ORD 기록
ord-99d145f3a35547eda58b4e77c508b7f9
출처 데이터셋
uspto-grants-2011_10
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08044068B2

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