홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /반응

4-Methylmorpholine → 5-Amino-N-[5-[5-(aminomethyl)-5-ethyl-1,3-dioxan-2-yl]-1-methyl-pyrazol-4-yl]-2-(2,6-difluorophenyl)thiazole-4-carboxamide

HRID 521958
노트
인쇄 미리보기

반응식

HRID 521958 반응식
[CH3:1][N:2]1[C:6]([CH:7]2[O:12][CH2:11][CH:10]([CH2:13][N:14]3C(=O)C4C(=CC=CC=4)C3=O)[CH2:9][O:8]2)=[C:5]([N+:25]([O-])=O)[CH:4]=[N:3]1.C([O-])=O.[NH4+].[NH2:32][C:33]1[S:37][C:36]([C:38]2[C:43]([F:44])=[CH:42][CH:41]=[CH:40][C:39]=2[F:45])=[N:35][C:34]=1[C:46]([OH:48])=O.CN1CCO[CH2:52][CH2:51]1.CCCP(=O)=O.O.NN>CO.C1COCC1.CCO.[Pd]>[NH2:32][C:33]1[S:37][C:36]([C:38]2[C:39]([F:45])=[CH:40][CH:41]=[CH:42][C:43]=2[F:44])=[N:35][C:34]=1[C:46]([NH:25][C:5]1[CH:4]=[N:3][N:2]([CH3:1])[C:6]=1[CH:7]1[O:8][CH2:9][C:10]([CH2:13][NH2:14])([CH2:51][CH3:52])[CH2:11][O:12]1)=[O:48]
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

11

반응물 6

HCID 79724-MethylmorpholineHCID 24654Hydrazine hydrate (1:1)HCID 2723923Ammonium formateHCID 16167369Propylphosphoric anhydrideHCID 594556885-Amino-2-(2,6-difluorophenyl)thiazole-4-carboxylic acidHCID 867138862-((2-(1-methyl-4-nitro-1H-pyrazol-5-yl)-1,3-dioxan-5-yl)methyl)isoindoline-1,3-dione2회

생성물

1
HCID 734379285-Amino-N-[5-[5-(aminomethyl)-5-ethyl-1,3-dioxan-2-yl]-1-methyl-pyrazol-4-yl]-2-(2,6-difluorophenyl)thiazole-4-carboxamide수율 17%

시약·촉매·용매 4

HCID 23938Palladium촉매HCID 702Ethanol용매HCID 887Methanol용매HCID 8028Tetrahydrofuran용매

실험 절차

To a solution of 2-((2-(1-methyl-4-nitro-1H-pyrazol-5-yl)-1,3-dioxan-5-yl)methyl)isoindoline-1,3-dione (317 mg, 0.793 mmol, intermediate 75) in MeOH (10 mL) and THF (10 mL) was added ammonium formate (300 mg, 4.76 mmol) and 10% Pd/C (300 mg, 0.28 mmol) and the mixture was heated at reflux for 2 hr. The mixture was quickly filtered whilst hot and the cake washed with DCM (50 mL) and EtOAC (50 mL). The solvent was removed under reduced pressure and the crude residue was dissolved in EtOAc (10 mL) and 5-amino-2-(2,6-difluorophenyl)thiazole-4-carboxylic acid (170 mg, 0.66 mmol) and N-methylmorpholine (0.4 mL, 1.89 mmol) were added. Propylphosphonic anhydride solution (50% wt in EtOAc, 0.32 mL, 0.695 mmol) was added dropwise and the reaction mixture was stirred at room temperature for 16 hr. The solvent was removed under reduced pressure and the residue purified via silica gel chromatography (0-5% 7 N NH3 in MeOH/DCM) to give a colourless solid. To a solution of this solid in EtOH (2 mL) was added hydrazine hydrate (64-65% solution, 2 mL) and the mixture was heated at 70° C. for 16 hr. After concentration under reduced pressure, MeOH was added to the residue and the solids filtered off. The filtrate was concentrated under reduced pressure. Purification via K—NH column (0-5% 7 N NH3 in MeOH/DCM) followed by preparative HPLC gave 173 as a colourless solid (18 mg, 17% over three steps). 1H NMR (400 MHz, CDCl3) δ 9.78 (s, 1H), 8.26 (s, 1H), 7.36-7.29 (m, 1H), 7.06-6.99 (m, 2H), 6.18 (s, 2H), 5.73 (s, 1H), 4.11 (d, J=11.2 Hz, 2H), 3.87 (s, 3H), 3.78 (d, J=11.2 Hz, 2H), 2.53 (s, 2H), 1.83 (q, J=7.6 Hz, 2H), 0.84 (t, J=7.6 Hz, 3H). Alkyl NH2 not observed. LCMS (ES+) m/z 479 (M+1).

후처리

  1. temperaturethe mixture was heated
  2. temperatureat reflux for 2 hr
  3. filtrationThe mixture was quickly filtered whilst hot and the cake
  4. washwashed with DCM (50 mL) and EtOAC (50 mL)
  5. customThe solvent was removed under reduced pressure
  6. dissolutionthe crude residue was dissolved in EtOAc (10 mL)
  7. customThe solvent was removed under reduced pressure
  8. customthe residue purified via silica gel chromatography (0-5% 7 N NH3 in MeOH/DCM)
  9. customto give a colourless solid
  10. temperaturethe mixture was heated at 70° C. for 16 hr
  11. concentrationAfter concentration under reduced pressure, MeOH
  12. additionwas added to the residue
  13. filtrationthe solids filtered off
  14. concentrationThe filtrate was concentrated under reduced pressure
  15. customPurification via K—NH column (0-5% 7 N NH3 in MeOH/DCM)

출처 및 근거

ORD 기록
ord-c0fd8823c22b452fb377e4b8a02649cd
출처 데이터셋
uspto-grants-2016_05
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US09328106B2

반응 노트

불러오는 중…

이 페이지에서참가 물질실험 절차후처리출처 및 근거반응 노트