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

HRID 190313Notes

Reaction equation

HRID 190313 reaction equation
[C:36]12([CH2:37][S:38]([OH:39])(=[O:40])=[O:41])[C:42]([CH3:43])([CH3:44])[CH:45]([CH2:46][CH2:47]1)[CH2:48][C:49]2=[O:50].[CH:51]([OH:52])([CH3:53])[CH3:54].[Cl:16][c:17]1[n:18][cH:19][c:20]([Cl:35])[c:21]([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:22]1.[NH2:1][c:2]1[cH:3][c:4]2[c:5]([cH:14][cH:15]1)[N:6]([C:11]([CH3:12])=[O:13])[CH2:7][CH2:8][CH2:9][O:10]2>>[NH:1]([c:2]1[cH:3][c:4]2[c:5]([cH:14][cH:15]1)[N:6]([C:11]([CH3:12])=[O:13])[CH2:7][CH2:8][CH2:9][O:10]2)[c:17]1[n:18][cH:19][c:20]([Cl:35])[c:21]([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:22]1

Participants

5

Reactant 4

HCID 3776IsopropanolHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 672635641-(3-Amino-7,8-dihydro-6H-5-oxa-9-aza-benzocyclohepten-9-yl)-ethanoneHCID 717421912-(2,5-Dichloropyrimidin-4-ylamino)-3-fluoro-N-methyl-benzamide

Product 1

HCID 533213212-[2-(9-Acetyl-6,7,8,9-tetrahydro-5-oxa-9-aza-benzocyclohepten-3-ylamino)-5-chloro-pyrimidin-4-ylamino]-3-fluoro-N-methyl-benzamide

Sources & evidence

ORD record
ord-16d090f2dfe24674956ae4170a14ecc4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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