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Acetic Acid → HCID 178487631、化合物

HRID 51569
ノート
印刷プレビュー

反応式

HRID 51569 の反応式
[NH2:1][C:2]1[C:3]2[C:10]([C:11]3[CH:16]=[CH:15][C:14]([NH:17][C:18](=[O:27])[CH2:19][CH2:20][C:21]4[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=4)=[C:13]([O:28][CH3:29])[CH:12]=3)=[CH:9][N:8]([CH:30]3[CH2:35][CH2:34][C:33](=O)[CH2:32][CH2:31]3)[C:4]=2[N:5]=[CH:6][N:7]=1.[CH3:37][N:38]1[CH2:43][CH2:42][NH:41][CH2:40][CH2:39]1.C(O)(=O)C.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>ClC(Cl)C>[NH2:1][C:2]1[C:3]2[C:10]([C:11]3[CH:16]=[CH:15][C:14]([NH:17][C:18](=[O:27])[CH2:19][CH2:20][C:21]4[CH:22]=[CH:23][CH:24]=[CH:25][CH:26]=4)=[C:13]([O:28][CH3:29])[CH:12]=3)=[CH:9][N:8]([C@H:30]3[CH2:35][CH2:34][C@@H:33]([N:41]4[CH2:42][CH2:43][N:38]([CH3:37])[CH2:39][CH2:40]4)[CH2:32][CH2:31]3)[C:4]=2[N:5]=[CH:6][N:7]=1
参加物実験手順後処理出典と根拠反応ノート

参加物

6

反応物 4

HCID 176Acetic AcidHCID 531671-MethylpiperazineHCID 5049666Sodium triacetoxyborohydrideHCID 22736194N1-{4-[4-amino-7-(4-oxocyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl}-3-phenylpropanamide

生成物 1

HCID 178487631HCID 178487631、化合物収率 21.8%

試薬・触媒・溶媒 1

HCID 6365
1,1-Dichloroethane
溶媒

実験手順

To a solution of 92% pure N1-{4-[4-amino-7-(4-oxocyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-2-methoxyphenyl}-3-phenylpropanamide (1.0 g, 2.1 mmol), N-methylpiperazine (0.63 g, 6.3 mmol), acetic acid (0.38 g, 6.3 mmol) in dichloroethane (100 mL) was added sodium triacetoxyborohydride (0.67 g, 3.15 mmol) portionwise under nitrogen. The solution was stirred for 20 hr and then quenched by the addition of saturated aqueous sodium bicarbonate solution (50 mL). The aqueous layer was extracted with dichloromethane (3×50 mL), dried (sodium sulphate), filtered and evaporated to leave a sludge which was purified by flash silica gel column chromatography using dichloromethane to 50% MeOH/dichloromethane in 10% increments. F84-96 were combined and evaporated to leave cis-N1-(4-{4-amino-7-[4-(4-methylpiperazino)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methoxyphenyl)-3-phenylpropanamide (0.26 g) as a cream foamy glass. HPLC: (5 to 95% CH3CN in 0.1 N aqueous ammonium acetate over 20 min.) tr=12.65 min, 95.2%.1H NMR (d6 DMSO, 400 MHz): 9.17(1H, s), 8.14(1H, s), 8.05(1H, d), 7.28(5H, m), 7.18(1H, m), 7.10(1H, s), 6.99(1H, d), 6.11(2H, bs), 4.67(1H, m), 3.88(3H, s), 2.90(2H, m), 2.73(2H, m), 2.50(7H, m), 2.28(3H, s), 2.06(3H, m), 1.71(2H, m), 1.55(2H, m). F121-138 were combined and evaporated to leave trans-N1-(4-{4-amino-7-[4-(4-methylpiperazino)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-methoxyphenyl)-3-phenylpropanamide (0.11 g) as a white solid. HPLC: (5 to 95% CH3CN in 0.1 N aqueous ammonium acetate over 20 min.) tr=12.61 min, 96.2%. 1H NMR (d6 DMSO, 400 MHz): 9.16(1H, s), 8.13 (1H, s), 8.04(1H, d), 7.44(1H, s), 7.29 (4H, m), 7.18(1H, m), 7.09(1H, s), 6.97 (1H, d), 6.11(2H bs), 4.53(1H, m), 3.88 (3H, s), 2.93(2H, m), 2.71(2H, m), 2.50 (4H, m), 2.30(5H, m), 2.14(3H, s), 1.89(6H, m), 1.46(2H, m).

後処理

  1. customquenched by the addition of saturated aqueous sodium bicarbonate solution (50 mL)
  2. extractionThe aqueous layer was extracted with dichloromethane (3×50 mL)
  3. dry with materialdried (sodium sulphate)
  4. filtrationfiltered
  5. customevaporated
  6. customto leave a sludge which
  7. customwas purified by flash silica gel column chromatography
  8. customevaporated

出典と根拠

ORDレコード
ord-e6e78ebc1e96427ea79e99457f83cd72
出典データセット
uspto-grants-2004_03
DOI
10.6084/m9.figshare.5104873.v1
特許番号
US06713474B2

反応ノート

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