ホームMCPワークベンチSkills
ホームワークベンチ通知マイページ
llms.txt · MCPガイドプライバシーポリシー · 利用規約 · サポートv1.8.0
  1. ホーム
  2. /反応

Hydrochloric Acid → HCID 178485521、化合物

HRID 1014523
ノート
印刷プレビュー

反応式

HRID 1014523 の反応式
Cl[C:2]1[N:3]=[C:4]([NH:21][C:22]2[CH:30]=[CH:29][CH:28]=[C:27]([F:31])[C:23]=2[C:24]([NH2:26])=[O:25])[C:5]2[CH:10]=[CH:9][N:8](S(C3C=CC(C)=CC=3)(=O)=O)[C:6]=2[N:7]=1.[C:32]([N:35]1[C:44]2[C:39](=[CH:40][C:41]([O:46][CH3:47])=[C:42]([NH2:45])[CH:43]=2)[CH2:38][CH2:37][CH2:36]1)(=[O:34])[CH3:33].Cl.[C:49](=O)(O)[O-].[Na+].CN.[OH-].[K+]>FC(F)(F)CO.O>[C:32]([N:35]1[C:44]2[C:39](=[CH:40][C:41]([O:46][CH3:47])=[C:42]([NH:45][C:2]3[NH:7][C:6]4=[N:8][CH:9]=[CH:10][C:5]4=[C:4]([NH:21][C:22]4[CH:30]=[CH:29][CH:28]=[C:27]([F:31])[C:23]=4[C:24]([NH:26][CH3:49])=[O:25])[N:3]=3)[CH:43]=2)[CH2:38][CH2:37][CH2:36]1)(=[O:34])[CH3:33]
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

9

反応物 6

HCID 313Hydrochloric AcidHCID 6329MethylamineHCID 14797Potassium HydroxideHCID 516892Sodium BicarbonateHCID 59442131HCID 59442131、化合物HCID 866441882-({2-chloro-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-6-fluorobenzamide

生成物 1

HCID 178485521
HCID 178485521、化合物
収率 14%

試薬・触媒・溶媒 2

HCID 962Water溶媒2 回HCID 64092,2,2-Trifluoroethanol溶媒

反応条件

温度
90 °C

実験手順

A mixture of 2-({2-chloro-7-[(4-methylphenyl)sulfonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-6-fluorobenzamide (0.2 g, 0.44 mmol), 1-acetyl-6-(methyloxy)-1,2,3,4-tetrahydro-7-quinolinamine (0.10 g mg, 0.43 mmol) was taken in 2,2,2-trifluoroethanol (10 mL) and hydrochloric acid (1.0 mL, 4.0 mmol, 4M in 1,4-dioxane) was added. The mixture was heated at 90° C. in a sealed tube for 24 h. The reaction was cooled; excess saturated aqueous sodium bicarbonate was added, and extracted with dichloromethane. The organic layer was separated, dried over magnesium sulfate, filtered, concentrated, diluted with tetrahydrofuran (10 mL) and treated with excess methyl amine (5.0 mL, 10 mmol, 2M in THF). The reaction was stirred for 16 h, diluted with water, and extracted with ethyl acetate. The organic layer was separated, dried over sodium sulfate, concentrated, and purified by flash silica gel column chromatography (0 to 20% methanol/dichloromethane spiked with aqueous ammonia). “Pure” fractions were isolated, concentrated, dissolved in 1,4-dioxane (7.0 mL), treated with 85% potassium hydroxide (750 mg, 11.4 mmol), water (1.0 mL), and stirred for 24 h at 80° C. The reaction was cooled; the organic layer was separated, dried over sodium sulfate, and purified by flash silica gel column chromatography. Further purification via reverse phase HPLC (5 to 90% acetonitrile/water, 0.05% trifluoroacetic acid) provided 2-[(2-{[1-acetyl-6-(methyloxy)-1,2,3,4-tetrahydro-7-quinolinyl]amino}-1H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-6-fluoro-N-methylbenzamide (0.03 g, 0.06 mmol, 14% over 3 steps). 1H NMR (400 MHz, DMSO-d6) δ ppm 1.81-1.92 (m, 2 H), 2.16 (s, 3 H), 2.64-2.72 (m, 2 H), 2.78 (d, J=4.2 Hz, 3 H), 3.68 (t, J=6.2 Hz, 2 H), 3.87 (s, 3 H), 6.32 (bs, 1 H), 6.84 (m, 1 H), 6.94-7.03 (m, 2 H), 7.40-7.47 (m, 1 H), 7.50 (s, 1 H), 8.17-8.26 (m, 1 H), 8.46 (s, 1H), 8.52-8.59 (m, 1 H), 10.07 (s, 1 H), 11.42 (bs, 1 H); ESIMS (M+H)+=504.

後処理

  1. temperatureThe reaction was cooled
  2. extractionextracted with dichloromethane
  3. customThe organic layer was separated
  4. dry with materialdried over magnesium sulfate
  5. filtrationfiltered
  6. concentrationconcentrated
  7. additiondiluted with tetrahydrofuran (10 mL)
  8. extractionextracted with ethyl acetate
  9. customThe organic layer was separated
  10. dry with materialdried over sodium sulfate
  11. concentrationconcentrated
  12. custompurified by flash silica gel column chromatography (0 to 20% methanol/dichloromethane spiked with aqueous ammonia)
  13. custom“Pure” fractions were isolated
  14. concentrationconcentrated
  15. dissolutiondissolved in 1,4-dioxane (7.0 mL)
  16. stirringstirred for 24 h at 80° C
  17. temperatureThe reaction was cooled
  18. customthe organic layer was separated
  19. dry with materialdried over sodium sulfate
  20. custompurified by flash silica gel column chromatography
  21. customFurther purification via reverse phase HPLC (5 to 90% acetonitrile/water, 0.05% trifluoroacetic acid)

出典と根拠

ORDレコード
ord-e04bdb0659944d3cbce9d931d15a6f1e
出典データセット
uspto-grants-2011_07
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US07981903B2

反応ノート

読み込み中…

このページの内容参加物反応条件実験手順後処理出典と根拠反応ノート