Acetate → 3-((3-(5-fluoro-2-(methylamino)-4-pyrimidinyl)-2-pyridinyl)amino)-4-methyl-N-(3-(1-methylethyl)phenyl)benzamide

HRID 1226229Notes

Reaction equation

HRID 1226229 reaction equation
[CH3:43][c:44]1[cH:45][cH:46][cH:47][cH:48][cH:49]1.[Cl:1][c:2]1[n:3][cH:4][cH:5][cH:6][c:7]1-[c:8]1[n:9][c:10]([NH:15][CH3:16])[n:11][cH:12][c:13]1[F:14].[K+:37].[K+:38].[NH2:17][c:18]1[cH:19][c:20]([C:21](=[O:22])[NH:23][c:24]2[cH:25][c:26]([CH:30]([CH3:31])[CH3:32])[cH:27][cH:28][cH:29]2)[cH:33][cH:34][c:35]1[CH3:36].[O-:39][C:40]([O-:41])=[O:42].[O-:52][C:53]([CH3:54])=[O:55].[O-:56][C:57]([CH3:58])=[O:59].[OH2:50].[Pd+2:51]>>[c:2]1([NH:17][c:18]2[cH:19][c:20]([C:21](=[O:22])[NH:23][c:24]3[cH:25][c:26]([CH:30]([CH3:31])[CH3:32])[cH:27][cH:28][cH:29]3)[cH:33][cH:34][c:35]2[CH3:36])[n:3][cH:4][cH:5][cH:6][c:7]1-[c:8]1[n:9][c:10]([NH:15][CH3:16])[n:11][cH:12][c:13]1[F:14]

Participants

9

Reactant 8

HCID 175Acetate2×HCID 813Potassium Cation2×HCID 962WaterHCID 1140TolueneHCID 19660Carbonate IonHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 251022283-amino-N-(3-isopropyl-phenyl)-4-methyl-benzamideHCID 86602592[4-(2-Chloro-pyridin-3-yl)-5-fluoro-pyrimidin-2-yl]-methyl-amine

Product 1

HCID 585882223-((3-(5-fluoro-2-(methylamino)-4-pyrimidinyl)-2-pyridinyl)amino)-4-methyl-N-(3-(1-methylethyl)phenyl)benzamide

Sources & evidence

ORD record
ord-157c7531d8f548709fee9ee04499f600
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Reaction notes

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