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

Dichloromethane → tert-butyl 4-{[3-carbamoyl-8-(2,6-difluorophenyl)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazolin-1-yl]methyl}piperidine-1-carboxylate

HRID 45797
노트
인쇄 미리보기

반응식

HRID 45797 반응식
[C:1]([C:4]1[C:8]2[CH2:9][CH2:10][C:11]3[CH:12]=[N:13][C:14](I)=[N:15][C:16]=3[C:7]=2[N:6]([CH2:18][CH:19]2[CH2:24][CH2:23][N:22]([C:25]([O:27][C:28]([CH3:31])([CH3:30])[CH3:29])=[O:26])[CH2:21][CH2:20]2)[N:5]=1)(=[O:3])[NH2:2].[F:32][C:33]1[CH:38]=[CH:37][CH:36]=[C:35]([F:39])[C:34]=1B(O)O.ClCCl.C(=O)([O-])[O-].[Cs+].[Cs+]>O1CCOCC1.O>[C:1]([C:4]1[C:8]2[CH2:9][CH2:10][C:11]3[CH:12]=[N:13][C:14]([C:34]4[C:33]([F:32])=[CH:38][CH:37]=[CH:36][C:35]=4[F:39])=[N:15][C:16]=3[C:7]=2[N:6]([CH2:18][CH:19]2[CH2:24][CH2:23][N:22]([C:25]([O:27][C:28]([CH3:31])([CH3:30])[CH3:29])=[O:26])[CH2:21][CH2:20]2)[N:5]=1)(=[O:3])[NH2:2]
참가 물질실험 절차후처리출처 및 근거반응 노트

참가 물질

7

반응물 4

HCID 6344DichloromethaneHCID 10796Cesium carbonateHCID 27343362,6-Difluorophenylboronic acidHCID 86668391Tert-butyl 4-[(3-carbamoyl-8-iodo-4,5-dihydro-1H-pyrazolo[4,3-h]quinazolin-1-yl)methyl]piperidine-1-carboxylate

생성물 1

HCID 68068707tert-butyl 4-{[3-carbamoyl-8-(2,6-difluorophenyl)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazolin-1-yl]methyl}piperidine-1-carboxylate
수율 105.9%

시약·촉매·용매 2

HCID 962Water용매HCID 312751,4-Dioxane용매

실험 절차

To a solution of tert-butyl 4-[(3-carbamoyl-8-iodo-4,5-dihydro-1H-pyrazolo[4,3-h]quinazolin-1-yl)methyl]piperidine-1-carboxylate (30 mg, 0.036 mmol) in 3 ml of 1,4-dioxane and 1 ml of water, under argon atmosphere, 17.6 mg (0.11 mmol) of 2,6-difluorophenylboronic acid 13.7 mg (0.017 mmol) of 1,1′-bis(diphenylphosphino)ferrocenepalladium complex with dichloromethane and 54 mg (0.167 mmol) of cesium carbonate, were successively added. The mixture was submitted to microwave irradiation at 80° for 1 hour in a sealed vial. The reaction was filtered through a celite pad and the solvent evaporated to dryness. The crude was then portioned between ethyl acetate and water, the organic layer dried over sodium sulphate and the solvent removed in vacuo. After purification by flash chromatography on silica gel column (DCM/EtOAc 7/3), 20 mg (70%) of tert-butyl 4-{[3-carbamoyl-8-(2,6-difluorophenyl)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazolin-1-yl]methyl}piperidine-1-carboxylate were obtained. The product was dissolved in DCM (2 ml) and 4M HCl in 1,4-dioxane (2 ml) was added. The reaction was stirred at room temperature for 1 hour, the solvent was evaporated to dryness. The solid was treated with ethyl ether and the precipitate collected by filtration to give the title compound as a pale yellow solid 17 mg (85%). LC/MS (254 nm) HPLC method 2 Rt 4.14 min. 1H NMR (401 MHz, DMSO-d6) δ 8.89 (s, 1H), 8.57 (d, J=9.76 Hz, 1H), 8.30 (d, J=10.01 Hz, 1H), 7.55-7.69 (m, 1H), 7.45 (s, 1H), 7.37 (s, 1H), 7.23-7.33 (m, 2H), 4.57-4.66 (m, 2H), 3.16-3.26 (m, 2H), 3.01-3.14 (m, 4H), 2.69-2.85 (m, J=10.74 Hz, 2H), 2.09-2.29 (m, J=7.20 Hz, 1H), 1.56-1.70 (m, J=12.94 Hz, 2H), 1.32-1.48 (m, 2H) HRMS (ESI) calcd for C21H27IN6O3 [M+H]+ 425.1896 found 425.1896

후처리

  1. customirradiation at 80° for 1 hour in a sealed vial
  2. filtrationThe reaction was filtered through a celite pad
  3. customthe solvent evaporated to dryness
  4. dry with materialthe organic layer dried over sodium sulphate
  5. customthe solvent removed in vacuo
  6. customAfter purification by flash chromatography on silica gel column (DCM/EtOAc 7/3)

출처 및 근거

ORD 기록
ord-b05692f2c0f046f0bbf89a90289aa4ac
출처 데이터셋
uspto-grants-2013_09
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08541576B2

반응 노트

불러오는 중…

이 페이지에서참가 물질실험 절차후처리출처 및 근거반응 노트