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

HRID 696467Notes

Reaction equation

HRID 696467 reaction equation
[C:43]12([CH2:44][S:45]([OH:46])(=[O:47])=[O:48])[C:49]([CH3:50])([CH3:51])[CH:52]([CH2:53][CH2:54]1)[CH2:55][C:56]2=[O:57].[CH:39]([OH:40])([CH3:41])[CH3:42].[Cl:1][c:2]1[n:3][c:4]([NH:12][c:13]2[c:14]([O:26][CH3:27])[cH:15][c:16]3[c:17]([cH:25]2)[CH2:18][CH2:19][O:20][C:21](=[O:24])[N:22]3[CH3:23])[n:5][cH:6][c:7]1[C:8]([F:9])([F:10])[F:11].[NH2:28][c:29]1[c:30]([C:31](=[O:32])[NH:33][CH3:34])[cH:35][cH:36][cH:37][cH:38]1>>[c:2]1([NH:28][c:29]2[c:30]([C:31](=[O:32])[NH:33][CH3:34])[cH:35][cH:36][cH:37][cH:38]2)[n:3][c:4]([NH:12][c:13]2[c:14]([O:26][CH3:27])[cH:15][c:16]3[c:17]([cH:25]2)[CH2:18][CH2:19][O:20][C:21](=[O:24])[N:22]3[CH3:23])[n:5][cH:6][c:7]1[C:8]([F:9])([F:10])[F:11]

Participants

5

Reactant 4

HCID 3776IsopropanolHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 3080722-Amino-N-methylbenzamideHCID 866340542-(4-Chloro-5-trifluoromethyl-pyrimidin-2-ylamino)-3-methoxy-5-methyl-8,9-dihydro-5H-7-oxa-5-aza-benzocyclohepten-6-one

Product 1

HCID 668297652-[2-(3-Methoxy-5-methyl-6-oxo-5,6,8,9-tetrahydro-7-oxa-5-aza-benzocyclohepten-2-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-N-methyl-benzamide

Sources & evidence

ORD record
ord-50e25c61053e4acb81863f0042e0315c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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