Isopropanol → 2-{5-Chloro-2-[1-(2-methoxy-ethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-8-ylamino]-pyrimidin-4-ylamino}-3,N-dimethyl-benzamide

HRID 2345321Notes

Reaction equation

HRID 2345321 reaction equation
[C:38]12([CH2:39][S:40]([OH:41])(=[O:42])=[O:43])[C:44]([CH3:45])([CH3:46])[CH:47]([CH2:48][CH2:49]1)[CH2:50][C:51]2=[O:52].[CH:53]([OH:54])([CH3:55])[CH3:56].[Cl:18][c:19]1[n:20][cH:21][c:22]([Cl:37])[c:23]([NH:25][c:26]2[c:27]([C:28](=[O:29])[NH:30][CH3:31])[cH:32][cH:33][cH:34][c:35]2[CH3:36])[n:24]1.[NH2:1][c:2]1[cH:3][c:4]2[c:5]([cH:16][cH:17]1)[CH2:6][CH2:7][CH2:8][C:9](=[O:15])[N:10]2[CH2:11][CH2:12][O:13][CH3:14]>>[NH:1]([c:2]1[cH:3][c:4]2[c:5]([cH:16][cH:17]1)[CH2:6][CH2:7][CH2:8][C:9](=[O:15])[N:10]2[CH2:11][CH2:12][O:13][CH3:14])[c:19]1[n:20][cH:21][c:22]([Cl:37])[c:23]([NH:25][c:26]2[c:27]([C:28](=[O:29])[NH:30][CH3:31])[cH:32][cH:33][cH:34][c:35]2[CH3:36])[n:24]1

Participants

5

Reactant 4

HCID 3776IsopropanolHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 672634528-Amino-1-(2-methoxyethyl)-1,3,4,5-tetrahydrobenzo[b]azepin-2-oneHCID 866338742-(2,5-dichloropyrimidin-4-ylamino)-N,3-dimethylbenzamide

Product 1

HCID 672652772-{5-Chloro-2-[1-(2-methoxy-ethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-8-ylamino]-pyrimidin-4-ylamino}-3,N-dimethyl-benzamide

Sources & evidence

ORD record
ord-fefb35409dde4e60b878a34d71db5051
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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