HRID2128409

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID1140

Toluene

C7H8

HCID8028

Tetrahydrofuran

C4H8O

HCID70297

Benzenecarboperoxoic acid, 3-chloro-

C7H5ClO3

HCID81531

Diisopropylethylamine

C8H19N

HCID737253

4-(4-Methylpiperazino)aniline

C11H17N3

HCID10678934

4-(Methylamino)-2-(methylsulfanyl)pyrimidine-5-carbonitrile

C7H8N4S

PRODUCTS

生成物

结构：CNc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C#N

HCID67424667

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-ee9df114221e4535bb1a2fa67c370a64
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

[CH3:12][NH:13][c:14]1[n:15][c:16]([S:22][CH3:23])[n:17][cH:18][c:19]1[C:20]#[N:21].[CH3:24][N:25]1[CH2:26][CH2:27][N:28]([c:31]2[cH:32][cH:33][c:34]([NH2:35])[cH:36][cH:37]2)[CH2:29][CH2:30]1.[CH:38]([N:39]([CH2:40][CH3:41])[CH:42]([CH3:43])[CH3:44])([CH3:45])[CH3:46].[O:47]1[CH2:48][CH2:49][CH2:50][CH2:51]1.[OH:1][O:2][C:3]([c:4]1[cH:5][c:6]([Cl:7])[cH:8][cH:9][cH:10]1)=[O:11].[c:52]1([CH3:53])[cH:54][cH:55][cH:56][cH:57][cH:58]1>>[CH3:12][NH:13][c:14]1[n:15][c:16]([NH:35][c:34]2[cH:33][cH:32][c:31]([N:28]3[CH2:27][CH2:26][N:25]([CH3:24])[CH2:30][CH2:29]3)[cH:37][cH:36]2)[n:17][cH:18][c:19]1[C:20]#[N:21]