Sodium ion → 2-[1-[[6-amino-5-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-cyclopropyl-N-methylbenzimidazole-4-carboxamide

HRID 1215171Notes

Reaction equation

HRID 1215171 reaction equation
[C:28](=[O:29])([O-:30])[O-:31].[CH3:34][S:35](=[O:36])(=[O:37])[c:38]1[cH:39][cH:40][c:41]([B:44]([OH:45])[OH:46])[cH:42][cH:43]1.[CH3:47][O:48][CH2:49][CH2:50][O:51][CH3:52].[NH2:1][c:2]1[c:3]([I:27])[c:4]([NH:8][CH:9]([CH3:10])[c:11]2[n:12][c:13]3[c:14]([n:15]2[CH:16]2[CH2:17][CH2:18]2)[c:19]([C:23](=[O:24])[NH:25][CH3:26])[cH:20][cH:21][cH:22]3)[n:5][cH:6][n:7]1.[Na+:32].[Na+:33].[OH2:53]>>[NH2:1][c:2]1[c:3](-[c:41]2[cH:40][cH:39][c:38]([S:35]([CH3:34])(=[O:36])=[O:37])[cH:43][cH:42]2)[c:4]([NH:8][CH:9]([CH3:10])[c:11]2[n:12][c:13]3[c:14]([n:15]2[CH:16]2[CH2:17][CH2:18]2)[c:19]([C:23](=[O:24])[NH:25][CH3:26])[cH:20][cH:21][cH:22]3)[n:5][cH:6][n:7]1

Participants

7

Reactant 6

HCID 923Sodium ion2×HCID 962WaterHCID 80711,2-DimethoxyethaneHCID 19660Carbonate IonHCID 27343644-(Methanesulfonyl)phenylboronic acidHCID 674328492-[1-[(6-amino-5-iodopyrimidin-4-yl)amino]ethyl]-3-cyclopropyl-N-methylbenzimidazole-4-carboxamide

Product 1

HCID 760444482-[1-[[6-amino-5-(4-methylsulfonylphenyl)pyrimidin-4-yl]amino]ethyl]-3-cyclopropyl-N-methylbenzimidazole-4-carboxamide

Sources & evidence

ORD record
ord-8fd7b68a603c45bf8cb6badd0c87d1d4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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