Isopropanol → 3-[5-chloro-2-(4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-8-ylamino)-pyrimidin-4-ylamino]-4-methyl-thiophene-2-carboxylic acid methylamide

HRID 164452Notes

Reaction equation

HRID 164452 reaction equation
[CH3:15][NH:16][C:17](=[O:18])[c:19]1[s:20][cH:21][c:22]([CH3:33])[c:23]1[NH:24][c:25]1[n:26][c:27]([Cl:32])[n:28][cH:29][c:30]1[Cl:31].[CH:49]([OH:50])([CH3:51])[CH3:52].[NH2:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:14]1)[NH:7][C:8](=[O:13])[CH2:9][N:10]([CH3:12])[CH2:11]2.[O:34]=[S:35](=[O:36])([OH:37])[CH2:38][C:39]12[CH2:40][CH2:41][CH:42]([C:43]1([CH3:44])[CH3:45])[CH2:46][C:47]2=[O:48]>>[NH:1]([c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:14]1)[NH:7][C:8](=[O:13])[CH2:9][N:10]([CH3:12])[CH2:11]2)[c:27]1[n:26][c:25]([NH:24][c:23]2[c:19]([C:17]([NH:16][CH3:15])=[O:18])[s:20][cH:21][c:22]2[CH3:33])[c:30]([Cl:31])[cH:29][n:28]1

Participants

5

Reactant 4

HCID 3776IsopropanolHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 672638558-Amino-4-methyl-1,3,4,5-tetrahydro-benzo[e][1,4]diazepin-2-oneHCID 866340193-(2,5-dichloropyrimidin-4-ylamino)-N,4-dimethylthiophene-2-carboxamide

Product 1

HCID 251590103-[5-chloro-2-(4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-8-ylamino)-pyrimidin-4-ylamino]-4-methyl-thiophene-2-carboxylic acid methylamide

Sources & evidence

ORD record
ord-da3424e8c978401a9b689520032fe0d7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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