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4-Methylmorpholine → 5-amino-2-(2,6-difluorophenyl)-N-(1-methyl-5-(5-methyl-5-((2,2,2-trifluoroacetamido)methyl)-1,3-dioxan-2-yl)-1H-pyrazol-4-yl)thiazole-4-carboxamide

HRID 521959
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HRID 521959 반응식
[F:1][C:2]([F:24])([F:23])[C:3]([NH:5][CH2:6][C:7]1([CH3:22])[CH2:12][O:11][CH:10]([C:13]2[N:17]([CH3:18])[N:16]=[CH:15][C:14]=2[N+:19]([O-])=O)[O:9][CH2:8]1)=[O:4].C([O-])=O.[NH4+].[NH2:29][C:30]1[S:34][C:33]([C:35]2[C:40]([F:41])=[CH:39][CH:38]=[CH:37][C:36]=2[F:42])=[N:32][C:31]=1[C:43](O)=[O:44].CN1CCOCC1.CCCP(=O)=O>CO.[Pd]>[NH2:29][C:30]1[S:34][C:33]([C:35]2[C:40]([F:41])=[CH:39][CH:38]=[CH:37][C:36]=2[F:42])=[N:32][C:31]=1[C:43]([NH:19][C:14]1[CH:15]=[N:16][N:17]([CH3:18])[C:13]=1[CH:10]1[O:11][CH2:12][C:7]([CH3:22])([CH2:6][NH:5][C:3](=[O:4])[C:2]([F:24])([F:23])[F:1])[CH2:8][O:9]1)=[O:44]
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참가 물질

8

반응물 5

HCID 79724-MethylmorpholineHCID 2723923Ammonium formateHCID 16167369Propylphosphoric anhydrideHCID 594556885-Amino-2-(2,6-difluorophenyl)thiazole-4-carboxylic acidHCID 867138262,2,2-trifluoro-N-((5-methyl-2-(1-methyl-4-nitro-1H-pyrazol-5-yl)-1,3-dioxan-5-yl)methyl)acetamide2회

생성물 1

HCID 86713887
5-amino-2-(2,6-difluorophenyl)-N-(1-methyl-5-(5-methyl-5-((2,2,2-trifluoroacetamido)methyl)-1,3-dioxan-2-yl)-1H-pyrazol-4-yl)thiazole-4-carboxamide

시약·촉매·용매 2

HCID 23938Palladium촉매HCID 887Methanol용매

실험 절차

2,2,2-trifluoro-N-((5-methyl-2-(1-methyl-4-nitro-1H-pyrazol-5-yl)-1,3-dioxan-5-yl)methyl)acetamide (171 mg, 0.49 mmol, intermediate 84) was dissolved in MeOH (30 mL) and ammonium formate (170 mg, 2.69 mmol) and 10% Pd/C (140 mg, 0.13 mmol) were added. The mixture was heated at reflux for 18 hr before being cooled to room temperature. The suspension was filtered, the cake washed with EtOAc (100 mL) and the filtrate concentrated under reduced pressure. The crude residue was dissolved in EtOAc (10 mL) and 5-amino-2-(2,6-difluorophenyl)thiazole-4-carboxylic acid (131 mg, 0.51 mmol) was then added followed by N-methylmorpholine (0.11 mL, 1.46 mmol). Propylphosphonic anhydride solution (50% wt in EtOAc, 338 mg, 0.53 mmol) was added dropwise and the reaction mixture was stirred at room temperature for 16 hr. The reaction mixture was concentrated under reduced pressure and purified via silica gel chromatography (0-5% 7 N NH3 in MeOH/DCM) to give 5-amino-2-(2,6-difluorophenyl)-N-(1-methyl-5-(5-methyl-5-((2,2,2-trifluoroacetamido)methyl)-1,3-dioxan-2-yl)-1H-pyrazol-4-yl)thiazole-4-carboxamide as a white solid (102 mg, 18% over three steps). A mixture of 5-amino-2-(2,6-difluorophenyl)-N-(1-methyl-5-(5-methyl-5-((2,2,2-trifluoroacetamido)methyl)-1,3-dioxan-2-yl)-1H-pyrazol-4-yl)thiazole-4-carboxamide (101 mg, 0.18 mmol) in MeOH (6 mL) and aqueous saturated K2CO3 solution (0.6 mL) was heated in a microwave at 100° C. for 1 hr. The reaction mixture was cooled to room temperature, concentrated under reduced pressure and purified via silica gel chromatography (0-20% MeOH/DCM) to give 175 as a white solid (4 mg, 5%). 1H NMR (400 MHz, CDCl3) δ 9.80 (s, 1H), 8.24 (s, 1H), 7.34-7.27 (m, 1H), 7.05-6.97 (m, 2H), 6.15 (s, 2H), 5.70 (s, 1H), 3.98-3.91 (m, 2H), 3.86 (s, 3H), 3.80 (d, J=11.0 Hz, 2H), 2.54 (s, 2H), 1.26 (s, 3H). Alkyl NH2 not observed. LCMS (ES+) m/z 465 (M+1).

후처리

  1. temperatureThe mixture was heated
  2. temperatureat reflux for 18 hr
  3. filtrationThe suspension was filtered
  4. washthe cake washed with EtOAc (100 mL)
  5. concentrationthe filtrate concentrated under reduced pressure
  6. dissolutionThe crude residue was dissolved in EtOAc (10 mL)
  7. concentrationThe reaction mixture was concentrated under reduced pressure
  8. custompurified via silica gel chromatography (0-5% 7 N NH3 in MeOH/DCM)

출처 및 근거

ORD 기록
ord-4b7121180f17494cb761994b20c36cc9
출처 데이터셋
uspto-grants-2016_05
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09328106B2

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