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-prop-2-ynyl-benzamide
Reaction equation
[C:38]12([CH2:39][S:40]([OH:41])(=[O:42])=[O:43])[C:44]([CH3:45])([CH3:46])[CH:47]([CH2:48][CH2:49]1)[CH2:50][C:51]2=[O:52].[CH:53]([OH:54])([CH3:55])[CH3:56].[Cl:16][c:17]1[n:18][cH:19][c:20]([Cl:37])[c:21]([NH:23][c:24]2[c:25]([C:26](=[O:27])[NH:28][CH2:29][C:30]#[CH:31])[cH:32][cH:33][cH:34][c:35]2[F:36])[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:37])[c:21]([NH:23][c:24]2[c:25]([C:26](=[O:27])[NH:28][CH2:29][C:30]#[CH:31])[cH:32][cH:33][cH:34][c:35]2[F:36])[n:22]1Participants
5
Reactant 4
Product 1
Sources & evidence
- ORD record
- ord-2f4ef8fd6a00405e9177428c3ac81dbb
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (7/10)
Reaction notes
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