Isopropanol → 2-[[5-chloro-2-[[5-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-prop-2-ynylbenzamide

HRID 297703Notes

Reaction equation

HRID 297703 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:58]([OH:59])([CH3:60])[CH3:61].[Cl:21][c:22]1[n:23][cH:24][c:25]([Cl:42])[c:26]([NH:28][c:29]2[c:30]([C:31](=[O:32])[NH:33][CH2:34][C:35]#[CH:36])[cH:37][cH:38][cH:39][c:40]2[F:41])[n:27]1.[NH2:1][c:2]1[cH:3][c:4]2[c:5]([cH:19][cH:20]1)[N:6]([C:11]([CH2:12][N:13]1[CH2:14][CH2:15][CH2:16][CH2:17]1)=[O:18])[CH2:7][CH2:8][CH2:9][O:10]2>>[NH:1]([c:2]1[cH:3][c:4]2[c:5]([cH:19][cH:20]1)[N:6]([C:11]([CH2:12][N:13]1[CH2:14][CH2:15][CH2:16][CH2:17]1)=[O:18])[CH2:7][CH2:8][CH2:9][O:10]2)[c:22]1[n:23][cH:24][c:25]([Cl:42])[c:26]([NH:28][c:29]2[c:30]([C:31](=[O:32])[NH:33][CH2:34][C:35]#[CH:36])[cH:37][cH:38][cH:39][c:40]2[F:41])[n:27]1

Participants

5

Reactant 4

HCID 3776IsopropanolHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 672640381-(3-Amino-7,8-dihydro-6H-5-oxa-9-aza-benzocyclohepten-9-yl)-2-pyrrolidin-1-yl-ethanoneHCID 866339022-(2,5-Dichloro-pyrimidin-4-ylamino)-3-fluoro-N-prop-2-ynyl-benzamide

Product 1

HCID 871721432-[[5-chloro-2-[[5-(2-pyrrolidin-1-ylacetyl)-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]amino]pyrimidin-4-yl]amino]-3-fluoro-N-prop-2-ynylbenzamide

Sources & evidence

ORD record
ord-6f1c3483da3344f8abccbf9f8f339ef1
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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