HRID1555322

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID13387

N-Methyl-2-pyrrolidone

C5H9NO

HCID795707

1-Methyl-4-(piperidin-4-yl)piperazine

C10H21N3

结构：COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1F

HCID23498074

未命名化合物

PRODUCTS

生成物

结构：COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1N1CCC(N2CCN(C)CC2)CC1

HCID68458903

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-2c4e7b15f3d4471dae06925c0ff4f0bd
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (1/10)

反应 SMILES

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