Isopropanol → 3-[[5-chloro-2-[[5-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-methylthiophene-2-carboxamide

HRID 1546445Notes

Reaction equation

HRID 1546445 reaction equation
[C:39]12([CH2:40][S:41]([OH:42])(=[O:43])=[O:44])[C:45]([CH3:46])([CH3:47])[CH:48]([CH2:49][CH2:50]1)[CH2:51][C:52]2=[O:53].[CH3:21][NH:22][C:23](=[O:24])[c:25]1[s:26][cH:27][cH:28][c:29]1[NH:30][c:31]1[n:32][c:33]([Cl:38])[n:34][cH:35][c:36]1[Cl:37].[CH:54]([OH:55])([CH3:56])[CH3:57].[NH2:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:20]1)[N:7]([C:12]([CH2:13][N:14]1[CH2:15][CH2:16][CH2:17][CH2:18]1)=[O:19])[CH2:8][CH2:9][CH2:10][O:11]2>>[NH:1]([c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:20]1)[N:7]([C:12]([CH2:13][N:14]1[CH2:15][CH2:16][CH2:17][CH2:18]1)=[O:19])[CH2:8][CH2:9][CH2:10][O:11]2)[c:33]1[n:32][c:31]([NH:30][c:29]2[c:25]([C:23]([NH:22][CH3:21])=[O:24])[s:26][cH:27][cH:28]2)[c:36]([Cl:37])[cH:35][n:34]1

Participants

5

Reactant 4

HCID 3776IsopropanolHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 672649001-(2-Amino-7,8-dihydro-6H-5-oxa-9-aza-benzocyclohepten-9-yl)-2-pyrrolidin-1-yl-ethanoneHCID 866340043-(2,5-Dichloro-pyrimidin-4-ylamino)-thiophene-2-carboxylic acid methylamide

Product 1

HCID 668305593-[[5-chloro-2-[[5-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]amino]pyrimidin-4-yl]amino]-N-methylthiophene-2-carboxamide

Sources & evidence

ORD record
ord-d5228fae45c8452aafd4db9c182f2bb7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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