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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 539722
ノート
印刷プレビュー

反応式

HRID 539722 の反応式
[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
参加物反応条件実験手順後処理出典と根拠反応ノート

参加物

8

反応物 4

HCID 8471Triethylamine2 回HCID 10422Azetidine2 回HCID 821294-Nitrophenyl chloroformateHCID 58919236(R)-benzyl 4-(2-fluoro-3-(3-(6-methylpyridin-3-yl)ureido)benzyl)-2-methylpiperazine-1-carboxylate

生成物 1

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

試薬・触媒・溶媒 3

HCID 23938Palladium触媒HCID 887Methanol溶媒HCID 8028Tetrahydrofuran溶媒

反応条件

温度
60 °C

実験手順

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).

後処理

  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

出典と根拠

ORDレコード
ord-4ece56b0ceb34bc6b1cc45a07232649c
出典データセット
uspto-grants-2014_10
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US08871768B2

反応ノート

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