Methanol → N-(2,6-difluorophenyl)-3-(3-{2-[(2-(ethyloxy)-4-{4-[1-(2-fluoroethyl)-4-piperidinyl]-1-piperazinyl}phenyl)amino]-4-pyrimidinyl}imidazo[1,2-a]pyridin-2-yl)benzamide
Reaction equation
[CH2:34]([CH3:35])[O:36][c:37]1[c:38]([NH2:58])[cH:39][cH:40][c:41]([N:43]2[CH2:44][CH2:45][N:46]([CH:49]3[CH2:50][CH2:51][N:52]([CH2:55][CH2:56][F:57])[CH2:53][CH2:54]3)[CH2:47][CH2:48]2)[cH:42]1.[CH3:71][O-:72].[CH3:80][OH:81].[CH3:85][CH2:86][CH2:87][CH2:88][CH2:89][CH3:90].[Cl:1][c:2]1[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][c:19]([C:20](=[O:21])[NH:22][c:23]4[c:24]([F:30])[cH:25][cH:26][cH:27][c:28]4[F:29])[cH:31][cH:32][cH:33]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1.[Cl:82][CH2:83][Cl:84].[Na+:73].[OH2:59].[OH:74][CH2:75][C:76]([F:77])([F:78])[F:79].[c:60]1([CH3:61])[cH:62][cH:63][c:64]([S:65]([OH:66])(=[O:67])=[O:68])[cH:69][cH:70]1>>[c:2]1([NH:58][c:38]2[c:37]([O:36][CH2:34][CH3:35])[cH:42][c:41]([N:43]3[CH2:44][CH2:45][N:46]([CH:49]4[CH2:50][CH2:51][N:52]([CH2:55][CH2:56][F:57])[CH2:53][CH2:54]4)[CH2:47][CH2:48]3)[cH:40][cH:39]2)[n:3][cH:4][cH:5][c:6](-[c:8]2[c:9](-[c:17]3[cH:18][c:19]([C:20](=[O:21])[NH:22][c:23]4[c:24]([F:30])[cH:25][cH:26][cH:27][c:28]4[F:29])[cH:31][cH:32][cH:33]3)[n:10][c:11]3[n:12]2[cH:13][cH:14][cH:15][cH:16]3)[n:7]1Participants
11
Reactant 10
HCID 887Methanol
HCID 923Sodium ion
HCID 962Water
HCID 6101p-Toluenesulfonic acid
HCID 6344Dichloromethane
HCID 64092,2,2-Trifluoroethanol
HCID 8058Hexane
HCID 3826051Methoxide
HCID 59452599(2-(Ethyloxy)-4-{4-[1-(2-fluoroethyl)-4-piperidinyl]-1-piperazinyl}phenyl)amine
HCID 594529693-[3-(2-chloro-4-pyrimidinyl)imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)-benzamideProduct 1
Sources & evidence
- ORD record
- ord-08ff2eccaf7f48bda5ddf8f99ec314f6
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (5/10)
Reaction notes
Loading…