HRID1564268

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID6228

Dimethylformamide

C3H7NO

HCID7993

3-(Dimethylamino)propylamine

C5H14N2

HCID9886

Hexafluorophosphate ion

F6P-

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID81531

Diisopropylethylamine

C8H19N

HCID58015002

未命名化合物

HCID178484288

未命名化合物

PRODUCTS

产物

HCID58015114

4-(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(3-dimethylamino-propyl)-3-trifluoromethyl-benzamide

C26H32F5N7O2

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-54b5683183ed4cebb9aab84cb14b3602
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

[CH3:52][N:53]([C:54]([N:55]([CH3:56])[CH3:57])=[N+:58]1[c:59]2[cH:60][cH:61][cH:62][cH:63][c:64]2[N+:65]([O-:66])=[N:67]1)[CH3:68].[CH3:78][N:79]([CH2:80][CH2:81][CH2:82][NH2:83])[CH3:84].[CH3:85][N:86]([CH3:87])[CH:88]=[O:89].[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([C:31]([F:32])([F:33])[F:34])[cH:24][c:25]([C:26](=[O:27])[OH:28])[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1.[CH:69]([N:70]([CH:71]([CH3:72])[CH3:73])[CH2:74][CH3:75])([CH3:76])[CH3:77].[OH:35][n:36]1[c:37]2[cH:38][cH:39][cH:40][cH:41][c:42]2[n:43][n:44]1.[P-:45]([F:46])([F:47])([F:48])([F:49])([F:50])[F:51]>>[CH:1]1([N:6]2[c:7]3[c:8]([cH:17][n:18][c:19]([NH:21][c:22]4[c:23]([C:31]([F:32])([F:33])[F:34])[cH:24][c:25]([C:26](=[O:28])[NH:83][CH2:82][CH2:81][CH2:80][N:79]([CH3:78])[CH3:84])[cH:29][cH:30]4)[n:20]3)[N:9]([CH3:16])[C:10](=[O:15])[C:11]([F:13])([F:14])[CH2:12]2)[CH2:2][CH2:3][CH2:4][CH2:5]1