HRID535839

反应详情

EQUATION

反应方程式

REACTANTS

反应物

结构：Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1I

HCID46838910

未命名化合物

HCID86709557

未命名化合物

PRODUCTS

生成物

结构：Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(NC(C)C)nn1

HCID72949910

未命名化合物

PROCEDURE

实验过程

The title compound was synthesized from N-isopropyl-6-ethynylpyridazin-3-amine and 3-iodo-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide in a manner similar to that described for in Example 1. The product was obtained as a pale yellow solid. Mp: 67-68° C.; 1H NMR (300 MHz, CDCl3) δ: 8.97 (1H, s), 8.06 (1H, s), 7.98-8.01 (1H, d, J=9.0 Hz), 7.97 (1H, s), 7.83-7.85 (1H, d, J=6.0 Hz), 7.58-7.60 (1H, d, J=6.0 Hz), 7.30-7.32 (2H, m), 6.61-6.64 (1H, d, J=9.0 Hz), 5.05 (1H, s), 4.02-4.05 (1H, m), 3.70 (2H, s), 2.79-2.99 (8H, brs), 2.66 (3H, s), 2.52 (3H, s), 1.29 (6H, m). HRMS (ESI-TOF+): m/z [M+H]+ calcd for C30H34F3N6O: 551.2741. found: 551.2734.

WORKUP

后处理

customThe product was obtained as a pale yellow solid

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-3eb2d28f487d4dc188d77897fb03fb5d
来源数据集: uspto-grants-2014_10
DOI: 10.6084/m9.figshare.5104873.v1
专利: US08859553B2
来源说明: uspto-grants-2014_10

反应 SMILES

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