Acetate → (4-{2-[4-(4-Methyl-piperazin-1-yl)-phenylamino]-pyrrolo[2,1-f][1,2,4]triazin-7-yl}-phenyl)-methanol

HRID 696158Notes

Reaction equation

HRID 696158 reaction equation
[Br:1][c:2]1[cH:3][cH:4][c:5]2[cH:6][n:7][c:8]([NH:11][c:12]3[cH:13][cH:14][c:15]([N:18]4[CH2:19][CH2:20][N:21]([CH3:24])[CH2:22][CH2:23]4)[cH:16][cH:17]3)[n:9][n:10]12.[C:73]([O-:74])(=[O:75])[CH3:76].[C:78]([O-:79])(=[O:80])[CH3:81].[CH2:60]1[O:61][CH2:62][CH2:63][O:64][CH2:65]1.[CH3:55][N:56]([CH3:57])[CH:58]=[O:59].[Na+:66].[Na+:67].[O-:68][C:69](=[O:70])[O-:71].[OH2:72].[OH:25][CH2:26][c:27]1[cH:28][cH:29][c:30]([B:33]([OH:34])[OH:35])[cH:31][cH:32]1.[Pd+2:77].[c:36]1([P:37]([c:38]2[cH:39][cH:40][cH:41][cH:42][cH:43]2)[c:44]2[cH:45][cH:46][cH:47][cH:48][cH:49]2)[cH:50][cH:51][cH:52][cH:53][cH:54]1>>[c:2]1(-[c:30]2[cH:29][cH:28][c:27]([CH2:26][OH:25])[cH:32][cH:31]2)[cH:3][cH:4][c:5]2[cH:6][n:7][c:8]([NH:11][c:12]3[cH:13][cH:14][c:15]([N:18]4[CH2:19][CH2:20][N:21]([CH3:24])[CH2:22][CH2:23]4)[cH:16][cH:17]3)[n:9][n:10]12

Participants

11

Reactant 10

HCID 175Acetate2×HCID 923Sodium ion2×HCID 962WaterHCID 6228DimethylformamideHCID 11776TriphenylphosphineHCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 27347064-(Hydroxymethyl)benzeneboronic acidHCID 66711200(7-Bromo-pyrrolo[2,1-f][1,2,4]triazin-2-yl)-[4-(4-methyl-piperazin-1-yl)-phenyl]-amine

Product 1

HCID 66712479(4-{2-[4-(4-Methyl-piperazin-1-yl)-phenylamino]-pyrrolo[2,1-f][1,2,4]triazin-7-yl}-phenyl)-methanol

Sources & evidence

ORD record
ord-62b110568e814d15b190b238508f715d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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