Isopropanol → 2-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylcyclopentane-1-carboxamide

HRID 1226706Notes

Reaction equation

HRID 1226706 reaction equation
[CH3:1][NH:2][C:3](=[O:4])[CH:5]1[CH:6]([NH:10][c:11]2[n:12][c:13]([Cl:18])[n:14][cH:15][c:16]2[Cl:17])[CH2:7][CH2:8][CH2:9]1.[CH:54]([OH:55])([CH3:56])[CH3:57].[NH2:19][c:20]1[cH:21][c:22]2[c:23]([cH:35][c:36]1[O:37][CH3:38])[CH2:24][CH2:25][N:26]([CH2:29][C:30](=[O:31])[N:32]([CH3:33])[CH3:34])[CH2:27][CH2:28]2.[O:39]=[S:40](=[O:41])([OH:42])[CH2:43][C:44]12[CH2:45][CH2:46][CH:47]([C:48]1([CH3:49])[CH3:50])[CH2:51][C:52]2=[O:53]>>[CH3:1][NH:2][C:3](=[O:4])[CH:5]1[CH:6]([NH:10][c:11]2[n:12][c:13]([NH:19][c:20]3[cH:21][c:22]4[c:23]([cH:35][c:36]3[O:37][CH3:38])[CH2:24][CH2:25][N:26]([CH2:29][C:30](=[O:31])[N:32]([CH3:33])[CH3:34])[CH2:27][CH2:28]4)[n:14][cH:15][c:16]2[Cl:17])[CH2:7][CH2:8][CH2:9]1

Participants

5

Reactant 4

HCID 3776IsopropanolHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 672635242-(7-amino-8-methoxy-1,2,4,5-tetrahydro-benzo[d]azepin-3-yl)-N,N-dimethylacetamideHCID 87330266HCID 87330266, compound

Product 1

HCID 668303252-[[5-chloro-2-[[3-[2-(dimethylamino)-2-oxoethyl]-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-yl]amino]pyrimidin-4-yl]amino]-N-methylcyclopentane-1-carboxamide

Sources & evidence

ORD record
ord-db4848ee859c492199f630c3c93eb44b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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