Acetate → 5-{[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]amino}-2-(methylthio)pyrimidine-4-carboxylic acid

HRID 204512Notes

Reaction equation

HRID 204512 reaction equation
[C:13](=[O:14])([O-:15])[O-:16].[C:45]([O-:46])(=[O:47])[CH3:48].[C:50]([O-:51])(=[O:52])[CH3:53].[CH3:19][c:20]1[c:21](-[n:27]2[n:28][c:29](-[c:33]3[cH:34][cH:35][c:36]([F:39])[cH:37][cH:38]3)[cH:30][c:31]2[NH2:32])[cH:22][c:23]([CH3:26])[cH:24][cH:25]1.[Cl:1][c:2]1[c:3]([C:10](=[O:11])[OH:12])[n:4][c:5]([S:8][CH3:9])[n:6][cH:7]1.[Cu+2:49].[K+:17].[K+:18].[O:40]=[CH:41][N:42]([CH3:43])[CH3:44]>>[c:2]1([NH:32][c:31]2[n:27](-[c:21]3[c:20]([CH3:19])[cH:25][cH:24][c:23]([CH3:26])[cH:22]3)[n:28][c:29](-[c:33]3[cH:34][cH:35][c:36]([F:39])[cH:37][cH:38]3)[cH:30]2)[c:3]([C:10](=[O:11])[OH:12])[n:4][c:5]([S:8][CH3:9])[n:6][cH:7]1

Participants

8

Reactant 7

HCID 175Acetate2×HCID 813Potassium Cation2×HCID 6228DimethylformamideHCID 19660Carbonate IonHCID 27099Cupric cationHCID 7257115-Chloro-2-(methylsulfanyl)pyrimidine-4-carboxylic acidHCID 433814381-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-1H-pyrazol-5-amine

Product 1

HCID 441934305-{[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl]amino}-2-(methylthio)pyrimidine-4-carboxylic acid

Sources & evidence

ORD record
ord-005d2adefe0b497db3692fd95e8cf500
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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