Hydrochloric Acid → 2-[5-chloro-2-(4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-8-ylamino)-pyrimidin-4-ylamino]-N-methyl-benzamide

HRID 2147644Notes

Reaction equation

HRID 2147644 reaction equation
[CH:56]([OH:57])([CH3:58])[CH3:59].[Cl:15][c:16]1[n:17][cH:18][c:19]([Cl:33])[c:20]([NH:22][c:23]2[c:24]([C:25](=[O:26])[NH:27][CH3:28])[cH:29][cH:30][cH:31][cH:32]2)[n:21]1.[ClH:49].[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].[O:50]1[CH2:51][CH2:52][O:53][CH2:54][CH2:55]1>>[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:16]1[n:17][cH:18][c:19]([Cl:33])[c:20]([NH:22][c:23]2[c:24]([C:25](=[O:26])[NH:27][CH3:28])[cH:29][cH:30][cH:31][cH:32]2)[n:21]1

Participants

7

Reactant 6

HCID 313Hydrochloric AcidHCID 3776IsopropanolHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 312751,4-DioxaneHCID 579741322-(2,5-Dichloropyrimidin-4-ylamino)-N-methylbenzamideHCID 672638558-Amino-4-methyl-1,3,4,5-tetrahydro-benzo[e][1,4]diazepin-2-one

Product 1

HCID 251592822-[5-chloro-2-(4-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-8-ylamino)-pyrimidin-4-ylamino]-N-methyl-benzamide

Sources & evidence

ORD record
ord-be94e8e16a6b4f5782679d3d6cf2f751
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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