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Trifluoroacetic acid → HCID 86713606, 화합물

HRID 2404071
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HRID 2404071 반응식
[CH3:1][C:2]1[C:3]([N:28]2[CH2:33][CH2:32][N:31]([C:34]([O:36]C(C)(C)C)=O)[CH2:30][CH2:29]2)=[N:4][C:5]([NH:8][C:9]2[CH:14]=[CH:13][C:12]([C:15](=[O:24])[NH:16][CH:17]3[CH2:22][CH2:21][N:20]([CH3:23])[CH2:19][CH2:18]3)=[CH:11][C:10]=2[N+:25]([O-:27])=[O:26])=[N:6][CH:7]=1.C(O)(C(F)(F)F)=O.CC1C(N2CCNCC2)=NC([NH:55][C:56]2[CH:71]=[CH:70][C:59]([C:60]([NH:62]C3CCN(C)CC3)=O)=[CH:58][C:57]=2[N+]([O-])=O)=NC=1.N(C1C=CC(C#N)=CC=1)=C=O.C(N(CC)CC)C>C(Cl)Cl>[C:60]([C:59]1[CH:70]=[CH:71][C:56]([NH:55][C:34]([N:31]2[CH2:32][CH2:33][N:28]([C:3]3[C:2]([CH3:1])=[CH:7][N:6]=[C:5]([NH:8][C:9]4[CH:14]=[CH:13][C:12]([C:15](=[O:24])[NH:16][CH:17]5[CH2:18][CH2:19][N:20]([CH3:23])[CH2:21][CH2:22]5)=[CH:11][C:10]=4[N+:25]([O-:27])=[O:26])[N:4]=3)[CH2:29][CH2:30]2)=[O:36])=[CH:57][CH:58]=1)#[N:62]
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

7

반응물 5

HCID 6422Trifluoroacetic acidHCID 8471TriethylamineHCID 1703804-Cyanophenyl isocyanateHCID 86713605HCID 86713605, 화합물HCID 86713607HCID 86713607, 화합물

생성물 1

HCID 86713606HCID 86713606, 화합물수율 222%

시약·촉매·용매

1
HCID 6344Dichloromethane용매2회

실험 절차

To a solution of tert-butyl 4-(5-methyl-2-((4-((1-methylpiperidin-4-yl)carbamoyl)-2-nitrophenyl)amino)pyrimidin-4-yl)piperazine-1-carboxylate (0.073 g, 0.13 mmol) in DCM (1.0 mL) was added TFA (1.0 mL) and the mixture was stirred for 1 h. An aliquot of the reaction mixture was analyzed by LCMS, which indicated that the reaction had proceeded to completion. The solvents were removed and the residue was dried on high vacuum. The crude product was used for the next step without further purification. To a solution of 4-((5-methyl-4-(piperazin-1-yl)pyrimidin-2-yl)amino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide (0.073 mmol) in DCM (1.5 mL) was added 4-isocyanatobenzonitrile (23 mg, 0.16 mmol) and triethylamine (0.055 mL, 0.39 mmol) and the mixture was stirred at 23° C. for 16 h. reaction. The crude reaction mixture was filtered and washed with minimal volume of DCM and then hexanes to give the title compound (97 mg, 100%). MS (ES+) C30H34N10O4 requires: 598. found: 599 [M+H]+

후처리

  1. customThe solvents were removed
  2. customthe residue was dried on high vacuum
  3. customThe crude product was used for the next step without further purification
  4. stirringthe mixture was stirred at 23° C. for 16 h.
  5. customreaction
  6. customThe crude reaction mixture
  7. filtrationwas filtered
  8. washwashed with minimal volume of DCM

출처 및 근거

ORD 기록
ord-6a1b4aad145545d187ff8f557fb71df4
출처 데이터셋
uspto-grants-2014_08
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08802697B2

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