HRID1207943

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID962

Water

H2O

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID7910

4-Methyl-2-pentanol

C6H14O

HCID68844872

未命名化合物

HCID86617543

未命名化合物

PRODUCTS

产物

HCID178466813

3-ethoxy-4-[(5-methyl-6-oxo-9-propan-2-yl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-2-yl)amino]-N-(1-methylpyrrolidin-3-yl)benzamide

C25H35N7O3

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-b5b44982b5c142a4bff8fdb2e4ed2862
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应SMILES

[CH3:49][CH:50]([CH3:51])[CH2:52][CH:53]([OH:54])[CH3:55].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:11]([n:12]1)[N:10]([CH:13]([CH3:14])[CH3:15])[CH2:9][CH2:8][C:7](=[O:16])[N:6]2[CH3:17].[NH2:18][c:19]1[c:20]([O:34][CH2:35][CH3:36])[cH:21][c:22]([C:23](=[O:24])[NH:25][CH:26]2[CH2:27][N:28]([CH3:31])[CH2:29][CH2:30]2)[cH:32][cH:33]1.[OH2:37].[c:38]1([CH3:39])[cH:40][cH:41][c:42]([S:43]([OH:44])(=[O:45])=[O:46])[cH:47][cH:48]1>>[c:2]1([NH:18][c:19]2[c:20]([O:34][CH2:35][CH3:36])[cH:21][c:22]([C:23](=[O:24])[NH:25][CH:26]3[CH2:27][N:28]([CH3:31])[CH2:29][CH2:30]3)[cH:32][cH:33]2)[n:3][cH:4][c:5]2[c:11]([n:12]1)[N:10]([CH:13]([CH3:14])[CH3:15])[CH2:9][CH2:8][C:7](=[O:16])[N:6]2[CH3:17]