Sodium ion → 2-Amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(4-methylthiophen-3-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid

HRID 137850

Reaction equation

HRID 137850 reaction equation
[B:27]([OH:28])([OH:29])[c:30]1[cH:31][cH:32][c:33]([CH2:34][CH:35]([NH2:36])[C:37](=[O:38])[OH:39])[cH:40][cH:41]1.[Cl:1][c:2]1[n:3][c:4]([NH2:26])[n:5][c:6]([O:8][CH:9]([C:10]([F:11])([F:12])[F:13])[c:14]2[c:15](-[c:20]3[cH:21][s:22][cH:23][c:24]3[CH3:25])[cH:16][cH:17][cH:18][cH:19]2)[cH:7]1.[Na+:42].[Na+:43].[O-:44][C:45](=[O:46])[O-:47].[OH2:48]>>[c:2]1(-[c:30]2[cH:31][cH:32][c:33]([CH2:34][CH:35]([NH2:36])[C:37](=[O:38])[OH:39])[cH:40][cH:41]2)[n:3][c:4]([NH2:26])[n:5][c:6]([O:8][CH:9]([C:10]([F:11])([F:12])[F:13])[c:14]2[c:15](-[c:20]3[cH:21][s:22][cH:23][c:24]3[CH3:25])[cH:16][cH:17][cH:18][cH:19]2)[cH:7]1

Participants

6

Reactant 5

HCID 923Sodium ion2×HCID 962WaterHCID 19660Carbonate IonHCID 53503p-BoronophenylalanineHCID 866210844-Chloro-6-{2,2,2-trifluoro-1-[2-(4-methyl-thiophen-3-yl)-phenyl]-ethoxy}-pyrimidin-2-ylamine

Product 1

HCID 675178612-Amino-3-[4-[2-amino-6-[2,2,2-trifluoro-1-[2-(4-methylthiophen-3-yl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid

Sources & evidence

ORD record
ord-5cb02503fe5d42d8aa4beefbca21d715
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Linked notes

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