Isopropanol → Methyl 2-[2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3-fluorophenoxy]acetate

HRID 1222769Notes

Reaction equation

HRID 1222769 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].[CH3:17][O:18][C:19]([CH2:20][O:21][c:22]1[c:23]([NH:29][c:30]2[n:31][c:32]([Cl:37])[n:33][cH:34][c:35]2[Cl:36])[c:24]([F:28])[cH:25][cH:26][cH:27]1)=[O:38].[CH3:1][O:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][c:8]2[c:9]([cH:12][c:13]([NH2:16])[cH:14][cH:15]2)[CH2:10][CH2:11]1.[CH:54]([OH:55])([CH3:56])[CH3:57]>>[CH3:1][O:2][CH2:3][CH2:4][N:5]1[CH2:6][CH2:7][c:8]2[c:9]([cH:12][c:13]([NH:16][c:32]3[n:31][c:30]([NH:29][c:23]4[c:22]([O:21][CH2:20][C:19]([O:18][CH3:17])=[O:38])[cH:27][cH:26][cH:25][c:24]4[F:28])[c:35]([Cl:36])[cH:34][n:33]3)[cH:14][cH:15]2)[CH2:10][CH2:11]1

Participants

5

Reactant 4

HCID 3776IsopropanolHCID 18462Bicyclo[2.2.1]heptane-1-methanesulfonic acid, 7,7-dimethyl-2-oxo-, (1S)-HCID 574160893-(2-Methoxyethyl)-2,3,4,5-tetrahydro-1h-3-benzazepin-7-amineHCID 86634068[2-(2,5-Dichloro-pyrimidin-4-ylamino)-3-fluoro-phenoxy]-acetic acid methyl ester

Product 1

HCID 66830678Methyl 2-[2-[[5-chloro-2-[[3-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]-3-fluorophenoxy]acetate

Sources & evidence

ORD record
ord-f5fe488ca6d2470f8144f7a2686d6227
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

Loading…