Isopropanol → 2-[5-Chloro-2-(6,7,8,9-tetrahydro-5-oxa-9-aza-benzocyclohepten-3-ylamino)-pyrimidin-4-ylamino]-3-fluoro-N-methyl-benzamide

HRID 2150387Notes

Reaction equation

HRID 2150387 reaction equation
[C:33]12([CH2:34][S:35]([OH:36])(=[O:37])=[O:38])[C:39]([CH3:40])([CH3:41])[CH:42]([CH2:43][CH2:44]1)[CH2:45][C:46]2=[O:47].[CH:48]([OH:49])([CH3:50])[CH3:51].[Cl:13][c:14]1[n:15][cH:16][c:17]([Cl:32])[c:18]([NH:20][c:21]2[c:22]([C:23](=[O:24])[NH:25][CH3:26])[cH:27][cH:28][cH:29][c:30]2[F:31])[n:19]1.[cH:1]1[cH:2][c:3]([NH2:12])[cH:4][c:5]2[c:6]1[NH:7][CH2:8][CH2:9][CH2:10][O:11]2>>[cH:1]1[cH:2][c:3]([NH:12][c:14]2[n:15][cH:16][c:17]([Cl:32])[c:18]([NH:20][c:21]3[c:22]([C:23](=[O:24])[NH:25][CH3:26])[cH:27][cH:28][cH:29][c:30]3[F:31])[n:19]2)[cH:4][c:5]2[c:6]1[NH:7][CH2:8][CH2:9][CH2:10][O:11]2

Participants

5

Reactant 4

HCID 3776IsopropanolHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 672637576,7,8,9-Tetrahydro-5-oxa-9-aza-benzocyclohepten-3-ylamineHCID 717421912-(2,5-Dichloropyrimidin-4-ylamino)-3-fluoro-N-methyl-benzamide

Product 1

HCID 508983482-[5-Chloro-2-(6,7,8,9-tetrahydro-5-oxa-9-aza-benzocyclohepten-3-ylamino)-pyrimidin-4-ylamino]-3-fluoro-N-methyl-benzamide

Sources & evidence

ORD record
ord-68c3b8d4b3ef4329a57478727262abd2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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