proline dl-form → 2-(4-(1-(4-methoxybenzyl)-3-(1-methylpiperidin-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yloxy)-3-fluorophenylamino)-N-(4-fluorophenyl)nicotinamide

HRID 163078Notes

Reaction equation

HRID 163078 reaction equation
[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([NH2:8])[CH2:6][CH2:7]1.[CH3:23][O:24][c:25]1[cH:26][cH:27][c:28]([CH2:29][n:30]2[n:31][c:32]([I:64])[c:33]3[c:34]2[n:35][cH:36][cH:37][c:38]3[O:39][c:40]2[c:41]([F:63])[cH:42][c:43]([NH:46][c:47]3[c:48]([C:49](=[O:50])[NH:51][c:52]4[cH:53][cH:54][c:55]([F:58])[cH:56][cH:57]4)[cH:59][cH:60][cH:61][n:62]3)[cH:44][cH:45]2)[cH:65][cH:66]1.[CH3:67][S:68]([CH3:69])=[O:70].[Cl:72][CH2:73][Cl:74].[K+:10].[K+:9].[O-:11][C:12]([O-:13])=[O:14].[OH2:71].[OH:15][C:16]([CH:17]1[NH:18][CH2:19][CH2:20][CH2:21]1)=[O:22]>>[CH3:1][N:2]1[CH2:3][CH2:4][CH:5]([NH:8][c:32]2[n:31][n:30]([CH2:29][c:28]3[cH:27][cH:26][c:25]([O:24][CH3:23])[cH:66][cH:65]3)[c:34]3[c:33]2[c:38]([O:39][c:40]2[c:41]([F:63])[cH:42][c:43]([NH:46][c:47]4[c:48]([C:49](=[O:50])[NH:51][c:52]5[cH:53][cH:54][c:55]([F:58])[cH:56][cH:57]5)[cH:59][cH:60][cH:61][n:62]4)[cH:44][cH:45]2)[cH:37][cH:36][n:35]3)[CH2:6][CH2:7]1

Participants

9

Reactant 8

HCID 614proline dl-formHCID 679Dimethyl SulfoxideHCID 813Potassium Cation2×HCID 962WaterHCID 6344DichloromethaneHCID 19660Carbonate IonHCID 27375314-Amino-1-methylpiperidineHCID 672218582-(4-(1-(4-methoxybenzyl)-3-iodo-1H-pyrazolo[3,4-b]pyridin-4-yloxy)-3-fluorophenylamino)-N-(4-fluorophenyl)nicotinamide

Product 1

HCID 685161762-(4-(1-(4-methoxybenzyl)-3-(1-methylpiperidin-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yloxy)-3-fluorophenylamino)-N-(4-fluorophenyl)nicotinamide

Sources & evidence

ORD record
ord-503cabf7534744ccbb985e8713e35a56
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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