Hydrochloric Acid → {3-[N-({6-amino-5-[(3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}phenyl)ethynyl]pyridin-3-yl}carbonyl)-S-methylsulfonimidoyl]phenyl}acetic acid

HRID 1133267Notes

Reaction equation

HRID 1133267 reaction equation
[CH3:1][CH:2]([C:3](=[O:4])[O-:5])[c:6]1[cH:7][c:8]([S:12](=[O:13])(=[N:14][C:15](=[O:16])[c:17]2[cH:18][n:19][c:20]([NH2:41])[c:21]([C:23]#[C:24][c:25]3[cH:26][c:27]([NH:31][C:32](=[O:33])[c:34]4[cH:35][c:36]([CH3:40])[n:37][n:38]4[CH3:39])[cH:28][cH:29][cH:30]3)[cH:22]2)[CH3:42])[cH:9][cH:10][cH:11]1.[CH3:46][OH:47].[ClH:45].[Na+:44].[OH-:43].[OH2:48]>>[CH2:2]([C:3](=[O:4])[OH:5])[c:6]1[cH:7][c:8]([S:12](=[O:13])(=[N:14][C:15](=[O:16])[c:17]2[cH:18][n:19][c:20]([NH2:41])[c:21]([C:23]#[C:24][c:25]3[cH:26][c:27]([NH:31][C:32](=[O:33])[c:34]4[cH:35][c:36]([CH3:40])[n:37][n:38]4[CH3:39])[cH:28][cH:29][cH:30]3)[cH:22]2)[CH3:42])[cH:9][cH:10][cH:11]1

Participants

7

Reactant 6

HCID 313Hydrochloric AcidHCID 887MethanolHCID 923Sodium ionHCID 961HydroxideHCID 962WaterHCID 178426932HCID 178426932, compound

Product 1

HCID 57657920{3-[N-({6-amino-5-[(3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}phenyl)ethynyl]pyridin-3-yl}carbonyl)-S-methylsulfonimidoyl]phenyl}acetic acid

Sources & evidence

ORD record
ord-67f906a5f98a4f5bbb2b2a8f1ed406f9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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