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

HRID 1220535

Reaction equation

HRID 1220535 reaction equation
[Cl:1][c:2]1[n:3][cH:4][c:5]2[c:6]([n:22]1)[N:7]([CH:17]1[CH2:18][CH2:19][CH2:20][CH2:21]1)[CH2:8][C:9]1([CH2:10][CH2:11][CH2:12]1)[C:13](=[O:16])[N:14]2[CH3:15].[F:51][C:52]([F:53])([F:54])[C:55]([OH:56])=[O:57].[NH2:23][c:24]1[c:25]([O:49][CH3:50])[cH:26][c:27]([C:28](=[O:29])[NH:30][CH:31]2[CH2:32][CH2:33][CH:34]([N:37]3[CH2:38][CH2:39][N:40]([CH2:43][CH:44]4[CH2:45][CH2:46]4)[CH2:41][CH2:42]3)[CH2:35][CH2:36]2)[cH:47][cH:48]1>>[c:2]1([NH:23][c:24]2[c:25]([O:49][CH3:50])[cH:26][c:27]([C:28](=[O:29])[NH:30][CH:31]3[CH2:32][CH2:33][CH:34]([N:37]4[CH2:38][CH2:39][N:40]([CH2:43][CH:44]5[CH2:45][CH2:46]5)[CH2:41][CH2:42]4)[CH2:35][CH2:36]3)[cH:47][cH:48]2)[n:3][cH:4][c:5]2[c:6]([n:22]1)[N:7]([CH:17]1[CH2:18][CH2:19][CH2:20][CH2:21]1)[CH2:8][C:9]1([CH2:10][CH2:11][CH2:12]1)[C:13](=[O:16])[N:14]2[CH3:15]

Participants

4

Reactant 3

HCID 6422Trifluoroacetic acidHCID 115019224-amino-N-(trans-4-(4-(cyclopropylmethyl)piperazin-1-yl)cyclohexyl)-3-methoxybenzamideHCID 579698622'-Chloro-9'-cyclopentyl-5'-methyl-8',9'-dihydrospiro[cyclobutane-1,7'-pyrimido[4,5-b][1,4]diazepin]-6'(5'H)-one

Product 1

HCID 426403854-(9'-cyclopentyl-5'-methyl-6'-oxo-5',6',8',9'-tetrahydrospiro[cyclobutane-1,7'-pyrimido[4,5-b][1,4]diazepine]-2'-ylamino)-N-((trans)-4-(4-(cyclopropylmethyl)piperazin-1-yl)cyclohexyl)-3-methoxybenzamide

Sources & evidence

ORD record
ord-a030d6e447c54542a5b3562a9e4315bc
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Linked notes

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