Isopropanol → 2-[5-Chloro-4-(2-fluoro-6-methylcarbamoyl-phenylamino)-pyrimidin-2-ylamino]-7,8-dihydro-6H-5-oxa-9-aza-benzocycloheptene-9-carboxylic acid ethyl ester

HRID 295679Notes

Reaction equation

HRID 295679 reaction equation
[C:42]12([CH2:43][S:44]([OH:45])(=[O:46])=[O:47])[C:48]([CH3:49])([CH3:50])[CH:51]([CH2:52][CH2:53]1)[CH2:54][C:55]2=[O:56].[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][CH2:9][O:10][c:11]2[c:12]1[cH:13][c:14]([NH2:17])[cH:15][cH:16]2.[CH:38]([OH:39])([CH3:40])[CH3:41].[Cl:18][c:19]1[n:20][cH:21][c:22]([Cl:37])[c:23]([NH:25][c:26]2[c:27]([C:28](=[O:29])[NH:30][CH3:31])[cH:32][cH:33][cH:34][c:35]2[F:36])[n:24]1>>[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[N:6]1[CH2:7][CH2:8][CH2:9][O:10][c:11]2[c:12]1[cH:13][c:14]([NH:17][c:19]1[n:20][cH:21][c:22]([Cl:37])[c:23]([NH:25][c:26]3[c:27]([C:28](=[O:29])[NH:30][CH3:31])[cH:32][cH:33][cH:34][c:35]3[F:36])[n:24]1)[cH:15][cH:16]2

Participants

5

Reactant 4

HCID 3776IsopropanolHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 672643192-Amino-7,8-dihydro-6H-5-oxa-9-aza-benzocycloheptene-9-carboxylic acid ethyl esterHCID 717421912-(2,5-Dichloropyrimidin-4-ylamino)-3-fluoro-N-methyl-benzamide

Product 1

HCID 533174022-[5-Chloro-4-(2-fluoro-6-methylcarbamoyl-phenylamino)-pyrimidin-2-ylamino]-7,8-dihydro-6H-5-oxa-9-aza-benzocycloheptene-9-carboxylic acid ethyl ester

Sources & evidence

ORD record
ord-09006b3aec8449c8963c9b81045cca59
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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