HRID2146998

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID222

Ammonia gas

H3N

HCID313

Hydrochloric Acid

ClH

HCID887

Methanol

CH4O

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：CCc1cc(N)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1

HCID59453003

5-Ethyl-2-methoxy-4-[4-[4-(methylsulfonyl)-1-piperazinyl]-1-piperidinyl]benzenamine

C19H32N4O3S

PRODUCTS

生成物

结构：CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1

HCID25124816

N-(2,6-Difluorophenyl)-5-{3-[2-(5-ethyl-4-{4-[4-(methanesulfonyl)piperazin-1-yl]piperidin-1-yl}-2-methoxyanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl}-2-methoxybenzamide

C44H47F2N9O5S

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-64d5a378e4fb482d8d7a4e30c51b3dcf
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (4/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (4/10)

反应 SMILES

[CH2:36]([CH3:37])[c:38]1[c:39]([N:47]2[CH2:48][CH2:49][CH:50]([N:53]3[CH2:54][CH2:55][N:56]([S:59](=[O:60])(=[O:61])[CH3:62])[CH2:57][CH2:58]3)[CH2:51][CH2:52]2)[cH:40][c:41]([O:45][CH3:46])[c:42]([NH2:43])[cH:44]1.[CH3:71][OH:72].[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.[ClH:63].[F:65][CH2:66][C:67]([F:68])([F:69])[OH:70].[NH3:64]>>[c:2]1([NH:43][c:42]2[c:41]([O:45][CH3:46])[cH:40][c:39]([N:47]3[CH2:48][CH2:49][CH:50]([N:53]4[CH2:54][CH2:55][N:56]([S:59](=[O:60])(=[O:61])[CH3:62])[CH2:57][CH2:58]4)[CH2:51][CH2:52]3)[c:38]([CH2:36][CH3:37])[cH:44]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