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Trifluoroacetic acid → HCID 71256152, 화합물

HRID 388437
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HRID 388437 반응식
[CH:1]1([N:5]([CH3:12])[CH2:6]/[CH:7]=[CH:8]/[C:9]([OH:11])=O)[CH2:4][CH2:3][CH2:2]1.C(Cl)(C(Cl)=O)=O.[I:19][C:20]1[C:28]2[C:23](=[N:24][CH:25]=[N:26][C:27]=2[NH:29]C(=O)OC(C)(C)C)[N:22]([C:37]2[CH:42]=[CH:41][CH:40]=[C:39]([NH:43][CH3:44])[CH:38]=2)[N:21]=1.C(O)(C(F)(F)F)=O>C(#N)C.C(Cl)Cl.CN(C=O)C>[NH2:29][C:27]1[N:26]=[CH:25][N:24]=[C:23]2[N:22]([C:37]3[CH:38]=[C:39]([N:43]([CH3:44])[C:9](=[O:11])/[CH:8]=[CH:7]/[CH2:6][N:5]([CH:1]4[CH2:2][CH2:3][CH2:4]4)[CH3:12])[CH:40]=[CH:41][CH:42]=3)[N:21]=[C:20]([I:19])[C:28]=12
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참가 물질

8

반응물 4

HCID 6422Trifluoroacetic acidHCID 65578Oxalyl chlorideHCID 71209049(E)-4-(cyclobutyl(methyl)amino)but-2-enoic acidHCID 71256053HCID 71256053, 화합물

생성물 1

HCID 71256152HCID 71256152, 화합물수율 107.3%

시약·촉매·용매 3

HCID 6228
Dimethylformamide
용매
HCID 6342Acetonitrile용매
HCID 6344Dichloromethane용매

실험 절차

To a stirred solution of (E)-4-(cyclobutyl(methyl)amino)but-2-enoic acid (139 mg, 0.48 mmol) in acetonitrile (4 mL) was added a drop of DMF before introducing (COCl)2 (73 mg, 0.574 mmol). The resulting mixture was stirred at RT for 2 h. Solvent was removed in vacuo. The residue was dissolved in DCM (5 mL) and the resulting solution was slowly introduced to a pre-cooled solution of tert-butyl-3-iodo-1-(3-(methylamino)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylcarbamate (46) (186 mg, 0.4 mmol) in DCM (5 mL) dropwise. Stirring was continued at RT overnight. TFA (8 mL) was added and resulting reaction mixture was stirred at RT for additional 2 h and then concentrated in vacuo. The residue was dissolved in sat. aqueous NaHCO3. The crude product was extracted with 85% DCM/IPA (50 mL×3). The combined organic extracts were dried over Na2SO4, filtered and concentrated to provide (E)-N-(3-(4-amino-3-iodo-1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenyl)-4-(cyclobutyl(methyl)amino)-N-methylbut-2-enamide (52) (222 mg, quant. yield) as a white solid. LC-MS (ESI): m/z (M+1) 518.1.

후처리

  1. customSolvent was removed in vacuo
  2. dissolutionThe residue was dissolved in DCM (5 mL)
  3. stirringStirring
  4. waitwas continued at RT overnight
  5. customresulting
  6. customreaction mixture
  7. stirringwas stirred at RT for additional 2 h
  8. concentrationconcentrated in vacuo
  9. dissolutionThe residue was dissolved in sat. aqueous NaHCO3
  10. extractionThe crude product was extracted with 85% DCM/IPA (50 mL×3)
  11. dry with materialThe combined organic extracts were dried over Na2SO4
  12. filtrationfiltered
  13. concentrationconcentrated

출처 및 근거

ORD 기록
ord-5cc00a2cf0fb4880b927113771913d0d
출처 데이터셋
uspto-grants-2013_02
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08377946B1

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