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Triethylamine → (R)-1-(3-((4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl)methyl)-2-fluorophenyl)-3-(6-methylpyridin-3-yl)urea

HRID 2093450
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HRID 2093450 반응식
[F:1][C:2]1[C:25]([NH:26][C:27]([NH:29][C:30]2[CH:31]=[N:32][C:33]([CH3:36])=[CH:34][CH:35]=2)=[O:28])=[CH:24][CH:23]=[CH:22][C:3]=1[CH2:4][N:5]1[CH2:10][CH2:9][N:8]([C:11](OCC2C=CC=CC=2)=[O:12])[C@H:7]([CH3:21])[CH2:6]1.CCN(CC)CC.ClC(OC1C=CC([N+]([O-])=O)=CC=1)=O.[NH:57]1[CH2:60][CH2:59][CH2:58]1>CO.C1COCC1.[Pd]>[N:57]1([C:11]([N:8]2[CH2:9][CH2:10][N:5]([CH2:4][C:3]3[C:2]([F:1])=[C:25]([NH:26][C:27]([NH:29][C:30]4[CH:31]=[N:32][C:33]([CH3:36])=[CH:34][CH:35]=4)=[O:28])[CH:24]=[CH:23][CH:22]=3)[CH2:6][C@H:7]2[CH3:21])=[O:12])[CH2:60][CH2:59][CH2:58]1
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참가 물질

8

반응물 4

HCID 8471Triethylamine2회HCID 10422Azetidine2회HCID 821294-Nitrophenyl chloroformateHCID 58919236(R)-benzyl 4-(2-fluoro-3-(3-(6-methylpyridin-3-yl)ureido)benzyl)-2-methylpiperazine-1-carboxylate

생성물 1

HCID 16127739(R)-1-(3-((4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl)methyl)-2-fluorophenyl)-3-(6-methylpyridin-3-yl)urea
수율 28%

시약·촉매·용매 3

HCID 23938Palladium촉매HCID 887Methanol용매HCID 8028Tetrahydrofuran용매

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온도
60 °C

실험 절차

To a solution of (R)-benzyl 4-(2-fluoro-3-(3-(6-methylpyridin-3-yl)ureido)benzyl)-2-methylpiperazine-1-carboxylate (7.0 g, 14.3 mmol, 1.0 equiv) in MeOH (50 mL) was added 10% Pd/C (approx. 5 g). The resulting suspension was stirred and sparged with hydrogen gas using a balloon and needle. After 1 h, reaction was complete, as determined by LCMS. The mixture was filtered through a pad of Celite, and the celite pad was washed with additional methanol. The mixture was concentrated in vacuo, and 2.55 g (7.14 mmol) of the resulting residue was dissolved in dry THF (35 mL). To this room temperature solution was added Et3N (4.0 mL, 28.6 mmol, 4.0 equiv), followed by 4-nitrophenyl chloroformate (1.58 g, 7.85 mmol, 1.1 equiv). After 15 min, the reaction was complete, as judged by LCMS. Azetidine (530 μL, 7.85 mmol, 1.1 equiv) was added by syringe. After 1 h, additional azetidine (265 μL, 3.9 mmol, 0.5 equiv) and Et3N (500 μL, 3.6 mmol, 0.5 equiv) were added by syringe, and the reaction mixture was heated to 60° C. overnight. The reaction was the allowed to cool to room temperature, and the solvent was removed in vacuo. The residue was dissolved in EtOAc and washed three times with 1 N NaOH, and once with brine. The organic layer was then dried over sodium sulfate, filtered and concentrated in vacuo. Flash chromatography on silica gel (20% MeOH/DCM) provided (R)-1-(3-((4-(azetidine-1-carbonyl)-3-methylpiperazin-1-yl)methyl)-2-fluorophenyl)-3-(6-methylpyridin-3-yl)urea as a white foam (885 mg, 28%). LCMS m/z (APCI)=441.2 (M+H).

후처리

  1. customsparged with hydrogen gas
  2. customreaction
  3. filtrationThe mixture was filtered through a pad of Celite
  4. washthe celite pad was washed with additional methanol
  5. waitAfter 15 min
  6. waitAfter 1 h
  7. temperatureto cool to room temperature
  8. customthe solvent was removed in vacuo
  9. dissolutionThe residue was dissolved in EtOAc
  10. washwashed three times with 1 N NaOH
  11. dry with materialThe organic layer was then dried over sodium sulfate
  12. filtrationfiltered
  13. concentrationconcentrated in vacuo

출처 및 근거

ORD 기록
ord-19bf8bcd93ae4c7385c67db295f936e1
출처 데이터셋
uspto-grants-2013_05
DOI
10.6084/m9.figshare.5104873.v1
특허 번호
US08445495B2

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