HRID1945994

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID5798

Benzimidazole

C7H6N2

HCID9788

Difluoroacetic acid

C2H2F2O2

结构：Cn1c(CN2CCN(C(C)(C)CO)CC2)nc2c(N3CCOCC3)nc(Cl)nc21

HCID86648251

未命名化合物

PRODUCTS

生成物

结构：Cn1c(CN2CCN(C(C)(C)CO)CC2)nc2c(N3CCOCC3)nc(-n3c(C(C)(F)F)nc4ccccc43)nc21

HCID59605565

未命名化合物

PROCEDURE

实验过程

Following General Procedure J for Multi-Step Benzimidazole formation, 2-(4-((2-chloro-9-methyl-6-morpholino-9H-purin-8-yl)methyl)piperazin-1-yl)-2-methylpropan-1-ol was converted to 473 with difluoroacetic acid. LCMS: M+H+=570.3

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-e312c66a66924680ac3e9a8bc3708a16
来源数据集: uspto-grants-2013_03
DOI: 10.6084/m9.figshare.5104873.v1
专利: US08394796B2
来源说明: uspto-grants-2013_03

反应 SMILES

[N:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[NH:3][CH:2]=1.Cl[C:11]1[N:19]=[C:18]2[C:14]([N:15]=[C:16]([CH2:21][N:22]3[CH2:27][CH2:26][N:25]([C:28]([CH3:32])([CH3:31])[CH2:29][OH:30])[CH2:24][CH2:23]3)[N:17]2[CH3:20])=[C:13]([N:33]2[CH2:38][CH2:37][O:36][CH2:35][CH2:34]2)[N:12]=1.[F:39][CH:40]([F:44])[C:41](O)=O>>[F:39][C:40]([C:2]1[N:3]([C:11]2[N:19]=[C:18]3[C:14]([N:15]=[C:16]([CH2:21][N:22]4[CH2:27][CH2:26][N:25]([C:28]([CH3:32])([CH3:31])[CH2:29][OH:30])[CH2:24][CH2:23]4)[N:17]3[CH3:20])=[C:13]([N:33]3[CH2:38][CH2:37][O:36][CH2:35][CH2:34]3)[N:12]=2)[C:4]2[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=2[N:1]=1)([F:44])[CH3:41]