HRID2314189

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

HCID961

Hydroxide

HO-

HCID962

Water

H2O

结构：CCOC(=O)CN1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1

HCID57940725

Ethyl {4-[6-({5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl}amino)-2-methylpyrimidin-4-yl]piperazin-1-yl}acetate

C24H28ClN7O3S

PRODUCTS

生成物

结构：Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CC(=O)O)CC2)n1

HCID11854012

Dasatinib Carboxylic Acid

C22H24ClN7O3S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-54217a6e7777486287dee730cdde0bec
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (10/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (10/10)

反应 SMILES

[CH3:40][OH:41].[Cl:1][c:2]1[c:3]([NH:9][C:10](=[O:11])[c:12]2[cH:13][n:14][c:15]([NH:17][c:18]3[cH:19][c:20]([N:25]4[CH2:26][CH2:27][N:28]([CH2:31][C:32](=[O:33])[O:34][CH2:35][CH3:36])[CH2:29][CH2:30]4)[n:21][c:22]([CH3:24])[n:23]3)[s:16]2)[c:4]([CH3:8])[cH:5][cH:6][cH:7]1.[Na+:38].[OH-:37].[OH2:39]>>[Cl:1][c:2]1[c:3]([NH:9][C:10](=[O:11])[c:12]2[cH:13][n:14][c:15]([NH:17][c:18]3[cH:19][c:20]([N:25]4[CH2:26][CH2:27][N:28]([CH2:31][C:32](=[O:33])[OH:34])[CH2:29][CH2:30]4)[n:21][c:22]([CH3:24])[n:23]3)[s:16]2)[c:4]([CH3:8])[cH:5][cH:6][cH:7]1