HRID167811

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID312

Chloride

Cl-

HCID923

Sodium ion

Na+

HCID962

Water

H2O

HCID4837

Piperazine

C4H10N2

HCID6228

N,N-Dimethylformamide

C3H7NO

结构：CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C

HCID24750049

8-Bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-3,7-dihydro-1H-purine-2,6-dione

C20H17BrN6O2

PRODUCTS

生成物

结构：CC#CCn1c(N2CCNCC2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C

HCID11374531

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e98a87f072f8497c8dbefb2da61ff424
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (9/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (9/10)

反应 SMILES

[CH2:30]1[CH2:31][NH:32][CH2:33][CH2:34][NH:35]1.[CH3:1][c:2]1[n:3][c:4]([CH2:12][n:13]2[c:14](=[O:15])[n:16]([CH3:29])[c:17]3[n:18][c:19]([Br:28])[n:20]([CH2:24][C:25]#[C:26][CH3:27])[c:21]3[c:22]2=[O:23])[n:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]12.[CH3:39][N:40]([CH3:41])[CH:42]=[O:43].[Cl-:38].[Na+:37].[OH2:36]>>[CH3:1][c:2]1[n:3][c:4]([CH2:12][n:13]2[c:14](=[O:15])[n:16]([CH3:29])[c:17]3[n:18][c:19]([N:32]4[CH2:31][CH2:30][NH:35][CH2:34][CH2:33]4)[n:20]([CH2:24][C:25]#[C:26][CH3:27])[c:21]3[c:22]2=[O:23])[n:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]12