HRID1201060

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6101

4-Methylbenzenesulfonic acid

C7H8O3S

HCID185647

1,1,2-Trifluoroethan-1-ol

C2H3F3O

结构：COc1ccc(-c2nc3ccccn3c2-c2ccnc(Cl)n2)cc1C(=O)Nc1c(F)cccc1F

HCID59452590

未命名化合物

结构：CCOc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1N

HCID59452722

未命名化合物

PRODUCTS

生成物

结构：CCOc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2c(-c3ccc(OC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1

HCID59452859

N-(2,6-difluorophenyl)-5-(3-{2-[(2-(ethyloxy)-5-methyl-4-[4-[2-(methylsulfonyl)ethyl]-1-piperazinyl}phenyl)amino]-4-pyrimidinyl}imidazo[1,2-a]pyridin-2-yl)-2-(methyloxy)benzamide

C41H42F2N8O5S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-1c42c314e5134a3886d6489b862c3edc
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

[CH3:36][c:37]1[c:38]([N:47]2[CH2:48][CH2:49][N:50]([CH2:53][CH2:54][S:55](=[O:56])(=[O:57])[CH3:58])[CH2:51][CH2:52]2)[cH:39][c:40]([O:44][CH2:45][CH3:46])[c:41]([NH2:43])[cH:42]1.[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][cH:19][c:20]([O:34][CH3:35])[c:21]([C:22](=[O:23])[NH:24][c:25]4[c:26]([F:32])[cH:27][cH:28][cH:29][c:30]4[F:31])[cH:33]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1.[F:70][CH2:71][C:72]([F:73])([F:74])[OH:75].[c:59]1([CH3:60])[cH:61][cH:62][c:63]([S:64]([OH:65])(=[O:66])=[O:67])[cH:68][cH:69]1>>[c:2]1([NH:43][c:41]2[c:40]([O:44][CH2:45][CH3:46])[cH:39][c:38]([N:47]3[CH2:48][CH2:49][N:50]([CH2:53][CH2:54][S:55](=[O:56])(=[O:57])[CH3:58])[CH2:51][CH2:52]3)[c:37]([CH3:36])[cH:42]2)[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][cH:19][c:20]([O:34][CH3:35])[c:21]([C:22](=[O:23])[NH:24][c:25]4[c:26]([F:32])[cH:27][cH:28][cH:29][c:30]4[F:31])[cH:33]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1