Acetate → 2-Methanesulfinyl-7-pyridin-3-yl-pyrrolo[2,1-f][1,2,4]triazine

HRID 303069Notes

Reaction equation

HRID 303069 reaction equation
[Br:26][c:27]1[cH:28][cH:29][c:30]2[cH:31][n:32][c:33]([S:36](=[O:37])[CH3:38])[n:34][n:35]12.[C:58]([O-:59])(=[O:60])[CH3:61].[C:63]([O-:64])(=[O:65])[CH3:66].[CH3:55][CH2:56][OH:57].[Na+:48].[Na+:49].[O-:50][C:51](=[O:52])[O-:53].[O:20]1[CH2:21][CH2:22][O:23][CH2:24][CH2:25]1.[O:67]=[CH:68][N:69]([CH3:70])[CH3:71].[OH2:54].[Pd+2:62].[c:1]1([P:2]([c:3]2[cH:4][cH:5][cH:6][cH:7][cH:8]2)[c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16][cH:17][cH:18][cH:19]1.[n:39]1[cH:40][c:41]([B:45]([OH:46])[OH:47])[cH:42][cH:43][cH:44]1>>[c:27]1(-[c:41]2[cH:40][n:39][cH:44][cH:43][cH:42]2)[cH:28][cH:29][c:30]2[cH:31][n:32][c:33]([S:36](=[O:37])[CH3:38])[n:34][n:35]12

Participants

12

Reactant 11

HCID 175Acetate2×HCID 702EthanolHCID 923Sodium ion2×HCID 962WaterHCID 6228DimethylformamideHCID 11776TriphenylphosphineHCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 27343783-Pyridinylboronic acidHCID 580713077-Bromo-2-(methylsulfinyl)pyrrolo[2,1-f][1,2,4]triazine

Product 1

HCID 667112752-Methanesulfinyl-7-pyridin-3-yl-pyrrolo[2,1-f][1,2,4]triazine

Sources & evidence

ORD record
ord-6a2d3789f56947eeadfa734e02c1b4d6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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