Water → 4-(9-cyclopentyl-7,7-difluoro-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(1-methyl-piperidin-4-yl)-benzamide

HRID 111170

Reaction equation

HRID 111170 reaction equation
[CH3:50][CH:51]([OH:52])[CH3:53].[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:20]1)[N:7]([CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19]1)[CH2:8][C:9]([F:13])([F:14])[C:10](=[O:12])[NH:11]2.[NH2:21][c:22]1[cH:23][cH:24][c:25]([C:26](=[O:27])[NH:28][CH:29]2[CH2:30][CH2:31][N:32]([CH3:35])[CH2:33][CH2:34]2)[cH:36][cH:37]1.[OH2:38].[c:39]1([CH3:40])[cH:41][cH:42][c:43]([S:44]([OH:45])(=[O:46])=[O:47])[cH:48][cH:49]1>>[c:2]1([NH:21][c:22]2[cH:23][cH:24][c:25]([C:26](=[O:27])[NH:28][CH:29]3[CH2:30][CH2:31][N:32]([CH3:35])[CH2:33][CH2:34]3)[cH:36][cH:37]2)[n:3][cH:4][c:5]2[c:6]([n:20]1)[N:7]([CH:15]1[CH2:16][CH2:17][CH2:18][CH2:19]1)[CH2:8][C:9]([F:13])([F:14])[C:10](=[O:12])[NH:11]2

Participants

6

Reactant 5

HCID 962WaterHCID 3776IsopropanolHCID 6101p-Toluenesulfonic acidHCID 433732804-amino-N-(1-methylpiperidin-4-yl)benzamideHCID 579556112-Chloro-9-cyclopentyl-7,7-difluoro-8,9-dihydro-5H-pyrimido[4,5-B][1,4]diazepin-6(7H)-one

Product 1

HCID 580151484-(9-cyclopentyl-7,7-difluoro-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-(1-methyl-piperidin-4-yl)-benzamide

Sources & evidence

ORD record
ord-3a33111158ba49e480ba89878236d36b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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