Water → 2-{5-Chloro-2-[1-(2-methoxy-ethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-7-ylamino]-pyrimidin-4-ylamino}-3-fluoro-N-methyl-benzamide

HRID 1219630Notes

Reaction equation

HRID 1219630 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:1][c:2]1[n:3][cH:4][c:5]([Cl:20])[c:6]([NH:8][c:9]2[c:10]([C:11](=[O:12])[NH:13][CH3:14])[cH:15][cH:16][cH:17][c:18]2[F:19])[n:7]1.[NH2:21][c:22]1[cH:23][cH:24][c:25]2[c:26]([cH:37]1)[CH2:27][CH2:28][CH2:29][C:30](=[O:36])[N:31]2[CH2:32][CH2:33][O:34][CH3:35].[OH2:57]>>[c:2]1([NH:21][c:22]2[cH:23][cH:24][c:25]3[c:26]([cH:37]2)[CH2:27][CH2:28][CH2:29][C:30](=[O:36])[N:31]3[CH2:32][CH2:33][O:34][CH3:35])[n:3][cH:4][c:5]([Cl:20])[c:6]([NH:8][c:9]2[c:10]([C:11](=[O:12])[NH:13][CH3:14])[cH:15][cH:16][cH:17][c:18]2[F:19])[n:7]1

Participants

6

Reactant 5

HCID 962WaterHCID 3776IsopropanolHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 434466107-Amino-1-(2-methoxyethyl)-1,3,4,5-tetrahydrobenzo[b]azepin-2-oneHCID 717421912-(2,5-Dichloropyrimidin-4-ylamino)-3-fluoro-N-methyl-benzamide

Product 1

HCID 668303752-{5-Chloro-2-[1-(2-methoxy-ethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-7-ylamino]-pyrimidin-4-ylamino}-3-fluoro-N-methyl-benzamide

Sources & evidence

ORD record
ord-d1c4b05a5bbc4276af7c53fd35ed3976
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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