Hydrochloric Acid → N-[2-[[5-chloro-2-[[3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

HRID 100602Notes

Reaction equation

HRID 100602 reaction equation
[CH2:41]1[O:42][CH2:43][CH2:44][O:45][CH2:46]1.[CH2:52]([O:53][CH2:54][CH3:55])[CH3:56].[CH3:47][O:48][CH2:49][CH2:50][OH:51].[Cl:20][c:21]1[n:22][cH:23][c:24]([Cl:39])[c:25]([NH:27][CH:28]2[CH:29]([NH:34][S:35](=[O:36])(=[O:37])[CH3:38])[CH2:30][CH2:31][CH2:32][CH2:33]2)[n:26]1.[Cl:57][CH2:58][Cl:59].[ClH:40].[NH2:1][c:2]1[cH:3][c:4]2[c:5]([cH:18][cH:19]1)[CH2:6][CH2:7][N:8]([CH2:11][CH:12]([C:13]([F:14])([F:15])[F:16])[OH:17])[CH2:9][CH2:10]2.[O-:60][C:61](=[O:62])[O-:63]>>[NH:1]([c:2]1[cH:3][c:4]2[c:5]([cH:18][cH:19]1)[CH2:6][CH2:7][N:8]([CH2:11][CH:12]([C:13]([F:14])([F:15])[F:16])[OH:17])[CH2:9][CH2:10]2)[c:21]1[n:22][cH:23][c:24]([Cl:39])[c:25]([NH:27][CH:28]2[CH:29]([NH:34][S:35](=[O:36])(=[O:37])[CH3:38])[CH2:30][CH2:31][CH2:32][CH2:33]2)[n:26]1

Participants

9

Reactant 8

HCID 313Hydrochloric AcidHCID 3283Diethyl EtherHCID 6344DichloromethaneHCID 80192-MethoxyethanolHCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 672640623-(7-Amino-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-1,1,1-trifluoropropan-2-olHCID 86633859N-[2-(2,5-dichloro-pyrimidin-4-ylamino)-cyclohexyl]-methanesulfonamide

Product 1

HCID 77256080N-[2-[[5-chloro-2-[[3-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

Sources & evidence

ORD record
ord-b63ca779806f4390927cad0be7d616ab
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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