Acetate → 2-{2-[5-(4-Methyl-piperazin-1-yl)-2-trifluoromethoxy-phenylamino]-pyrimidin-4-yl}-4-oxo-1-(2,2,2-trifluoro-ethyl)-1,4,6,7-tetrahydro-pyrrolo[3,2-c]pyridine-5-carboxylic acid tert-butyl ester

HRID 174788Notes

Reaction equation

HRID 174788 reaction equation
[C:20]([CH3:21])([CH3:22])([CH3:23])[O:24][C:25](=[O:26])[N:27]1[C:28](=[O:48])[c:29]2[c:30]([n:33]([CH2:43][C:44]([F:45])([F:46])[F:47])[c:34](-[c:36]3[n:37][c:38]([I:42])[n:39][cH:40][cH:41]3)[cH:35]2)[CH2:31][CH2:32]1.[C:49](=[O:50])([O-:51])[O-:52].[C:60]([O-:61])(=[O:62])[CH3:63].[C:65]([O-:66])(=[O:67])[CH3:68].[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:8]2[cH:9][cH:10][c:11]([O:15][C:16]([F:17])([F:18])[F:19])[c:12]([NH2:14])[cH:13]2)[CH2:6][CH2:7]1.[CH3:55][N:56]([CH3:57])[CH:58]=[O:59].[K+:53].[K+:54].[Pd+2:64]>>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([c:8]2[cH:9][cH:10][c:11]([O:15][C:16]([F:17])([F:18])[F:19])[c:12]([NH:14][c:38]3[n:37][c:36](-[c:34]4[n:33]([CH2:43][C:44]([F:45])([F:46])[F:47])[c:30]5[c:29]([cH:35]4)[C:28](=[O:48])[N:27]([C:25]([O:24][C:20]([CH3:21])([CH3:22])[CH3:23])=[O:26])[CH2:32][CH2:31]5)[cH:41][cH:40][n:39]3)[cH:13]2)[CH2:6][CH2:7]1

Participants

8

Reactant 7

HCID 175Acetate2×HCID 813Potassium Cation2×HCID 6228DimethylformamideHCID 19660Carbonate IonHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 249941425-(4-Methylpiperazin-1-yl)-2-trifluoromethoxyphenylamineHCID 866651442-(2-Iodo-pyrimidin-4-yl)-4-oxo-1-(2,2,2-trifluoro-ethyl)-1,4,6,7-tetrahydro-pyrrolo[3,2-c]pyridine-5-carboxylic acid tert-butyl ester

Product 1

HCID 866651452-{2-[5-(4-Methyl-piperazin-1-yl)-2-trifluoromethoxy-phenylamino]-pyrimidin-4-yl}-4-oxo-1-(2,2,2-trifluoro-ethyl)-1,4,6,7-tetrahydro-pyrrolo[3,2-c]pyridine-5-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-66f58c92503b4006ba14bbd10f563eb3
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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