Trifluoroacetic acid → 4-(9-cyclopentyl-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-((trans)-4-(4-(cyclopropylmethyl)piperazin-1-yl)cyclohexyl)-3-methoxybenzamide

HRID 681058

Reaction equation

HRID 681058 reaction equation
[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:19]1)[N:7]([CH:14]1[CH2:15][CH2:16][CH2:17][CH2:18]1)[CH2:8][CH2:9][C:10](=[O:13])[N:11]2[CH3:12].[F:48][C:49]([F:50])([F:51])[C:52]([OH:53])=[O:54].[NH2:20][c:21]1[c:22]([O:46][CH3:47])[cH:23][c:24]([C:25](=[O:26])[NH:27][CH:28]2[CH2:29][CH2:30][CH:31]([N:34]3[CH2:35][CH2:36][N:37]([CH2:40][CH:41]4[CH2:42][CH2:43]4)[CH2:38][CH2:39]3)[CH2:32][CH2:33]2)[cH:44][cH:45]1>>[c:2]1([NH:20][c:21]2[c:22]([O:46][CH3:47])[cH:23][c:24]([C:25](=[O:26])[NH:27][CH:28]3[CH2:29][CH2:30][CH:31]([N:34]4[CH2:35][CH2:36][N:37]([CH2:40][CH:41]5[CH2:42][CH2:43]5)[CH2:38][CH2:39]4)[CH2:32][CH2:33]3)[cH:44][cH:45]2)[n:3][cH:4][c:5]2[c:6]([n:19]1)[N:7]([CH:14]1[CH2:15][CH2:16][CH2:17][CH2:18]1)[CH2:8][CH2:9][C:10](=[O:13])[N:11]2[CH3:12]

Participants

4

Reactant 3

HCID 6422Trifluoroacetic acidHCID 115019224-amino-N-(trans-4-(4-(cyclopropylmethyl)piperazin-1-yl)cyclohexyl)-3-methoxybenzamideHCID 579405262-Chloro-9-cyclopentyl-5-methyl-5,7,8,9-tetrahydro-pyrimido[4,5-b][1,4]diazepin-6-one

Product 1

HCID 426403864-(9-cyclopentyl-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-N-((trans)-4-(4-(cyclopropylmethyl)piperazin-1-yl)cyclohexyl)-3-methoxybenzamide

Sources & evidence

ORD record
ord-c0fae599711947379b834541f5bf45c7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Linked notes

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