Ethanol → 2-{5-chloro-2-[1-ethyl-4-(2-hydroxy-ethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-8-ylamino]-pyrimidin-4-ylamino}-3-fluoro-N-methyl-benzamide

HRID 208081Notes

Reaction equation

HRID 208081 reaction equation
[Br:41][CH2:42][CH2:43][OH:44].[C:35](=[O:36])([O-:37])[O-:38].[CH3:45][CH2:46][OH:47].[Cl:1][c:2]1[c:3]([NH:23][c:24]2[c:25]([C:26](=[O:27])[NH:28][CH3:29])[cH:30][cH:31][cH:32][c:33]2[F:34])[n:4][c:5]([NH:8][c:9]2[cH:10][cH:11][c:12]3[c:13]([cH:22]2)[N:14]([CH2:20][CH3:21])[C:15](=[O:19])[CH2:16][NH:17][CH2:18]3)[n:6][cH:7]1.[K+:39].[K+:40]>>[Cl:1][c:2]1[c:3]([NH:23][c:24]2[c:25]([C:26](=[O:27])[NH:28][CH3:29])[cH:30][cH:31][cH:32][c:33]2[F:34])[n:4][c:5]([NH:8][c:9]2[cH:10][cH:11][c:12]3[c:13]([cH:22]2)[N:14]([CH2:20][CH3:21])[C:15](=[O:19])[CH2:16][N:17]([CH2:42][CH2:43][OH:44])[CH2:18]3)[n:6][cH:7]1

Participants

6

Reactant 5

HCID 702EthanolHCID 813Potassium Cation2×HCID 108982-BromoethanolHCID 19660Carbonate IonHCID 67263711HCID 67263711, compound

Product 1

HCID 668307062-{5-chloro-2-[1-ethyl-4-(2-hydroxy-ethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepin-8-ylamino]-pyrimidin-4-ylamino}-3-fluoro-N-methyl-benzamide

Sources & evidence

ORD record
ord-9aae49697c0b4011abfaa8c9e66d4cbf
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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