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Thionyl Chloride → HCID 57494727, 화합물

HRID 861164
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HRID 861164 반응식
S(Cl)(Cl)=O.[CH2:5]1[S:9][C@@H:8]([CH2:10][CH2:11][CH2:12][CH2:13][C:14]([OH:16])=O)[C@H:7]2[NH:17][C:18]([NH:20][C@@H:6]12)=[O:19].[NH2:21][C:22]1[CH:27]=[CH:26][C:25]([C:28]2[C:41]([C:42]3[CH:47]=[CH:46][N:45]=[C:44]([NH:48][CH2:49][CH2:50][CH2:51][CH3:52])[N:43]=3)=[C:31]3[CH:32]=[CH:33][CH:34]=[C:35]([NH:36][CH2:37][CH2:38][CH2:39][CH3:40])[N:30]3[N:29]=2)=[CH:24][CH:23]=1.C(=O)(O)[O-].[Na+]>CN(C)C=O.C(OCC)(=O)C>[O:19]=[C:18]1[NH:20][C@H:6]2[CH2:5][S:9][C@@H:8]([CH2:10][CH2:11][CH2:12][CH2:13][C:14]([NH:21][C:22]3[CH:23]=[CH:24][C:25]([C:28]4[C:41]([C:42]5[CH:47]=[CH:46][N:45]=[C:44]([NH:48][CH2:49][CH2:50][CH2:51][CH3:52])[N:43]=5)=[C:31]5[CH:32]=[CH:33][CH:34]=[C:35]([NH:36][CH2:37][CH2:38][CH2:39][CH3:40])[N:30]5[N:29]=4)=[CH:26][CH:27]=3)=[O:16])[C@H:7]2[NH:17]1
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

7

반응물 4

HCID 24386Thionyl ChlorideHCID 171548BiotinHCID 516892Sodium BicarbonateHCID 10113479N-{4-[2-(4-aminophenyl)-7-(butylamino)pyrazolo[1,5-a]pyridin-3-yl]-2-pyrimidinyl}-N-butylamine

생성물 1

HCID 57494727HCID 57494727, 화합물수율 28.6%

시약·촉매·용매 2

HCID 6228
Dimethylformamide
용매
2회
HCID 8857Ethyl Acetate용매

실험 절차

To a cold (0° C.) solution of thionyl chloride (1 mL) was added solid d-(+)-biotin (100 mg, 0.41 mmol). The resulting mixture was warmed to room temperature and stirred for 1 hour. The excess thionyl chloride and other volatiles were removed under vacuum (<0.1 mm Hg) resulting in a solid residue. To this residue at 0° C. was added N,N-dimethylformamide (3 mL) followed by 2-(4-aminophenyl)-N-butyl-3-[2-(butylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-7-amine (70 mg, 0.16 mmol) in 2 mL of N,N-dimethylformamide. The resultant solution was stirred at room temperature for 1 hour at which time the reaction appeared to be complete by analytical methods. The solution was stirred an additional 72 hours. Ethyl acetate and saturated aqueous sodium bicarbonate were added and the layers separated. The organic layer was washed with brine. The aqueous layer was extracted with ethyl acetate and the combined organics were dried over sodium sulfate. Filtration and concentration followed by flash chromatography (8% methanol in dichloromethane) provided 5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(4-{7-(butylamino)-3-[2-(butylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl}phenyl)pentanamide (30 mg, 28%) as a yellow solid. 1H NMR (DMSO-d6): δ 10.00 (s, 1 H), 7.90 (d, 1 H), 7.66 (m, 3 H), 7.46 (d, 2 H), 7.29 (t, 1 H), 6.99–6.94 (m, 2 H), 6.40 (s, 1 H), 6.32 (s, 1 H), 6.11–6.09 (m, 2 H), 6.25 (m, 1 H), 4.09 (m, 1 H), 3.47–3.06 (m, 4 H), 2.77 (m, 1 H), 2.53 (m, 1 H), 2.44 (m, 1 H), 2.97 (m, 2 H), 1.62–1.27 (m, 14 H), 0.89–0.83 (m, 6 H); MS m/z 656 (M+1).

후처리

  1. customThe excess thionyl chloride and other volatiles were removed under vacuum (<0.1 mm Hg)
  2. customresulting in a solid residue
  3. stirringThe solution was stirred an additional 72 hours
  4. customthe layers separated
  5. washThe organic layer was washed with brine
  6. extractionThe aqueous layer was extracted with ethyl acetate
  7. dry with materialthe combined organics were dried over sodium sulfate
  8. filtrationFiltration and concentration

출처 및 근거

ORD 기록
ord-aabb4a03b0fa40c795d0b012de845e7f
출처 데이터셋
uspto-grants-2006_12
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US07153855B2

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