Acetate → [7-(1,2-Dimethyl-1H-imidazol-4-yl)-pyrrolo[2,1-f][1,2,4]triazin-2-yl]-[4-(4-methyl-piperazin-1-yl)-phenyl]-amine
Reaction equation
[Br:20][c:21]1[n:22][c:23]([CH3:27])[n:24]([CH3:26])[cH:25]1.[C:75]([O-:76])(=[O:77])[CH3:78].[C:80]([O-:81])(=[O:82])[CH3:83].[CH3:28][N:29]1[CH2:30][CH2:31][N:32]([c:35]2[cH:36][cH:37][c:38]([NH:41][c:42]3[n:43][n:44]4[c:45]([cH:46][n:47]3)[cH:48][cH:49][c:50]4[B:51]3[O:52][C:53]([CH3:54])([CH3:55])[C:56]([CH3:57])([CH3:58])[O:59]3)[cH:39][cH:40]2)[CH2:33][CH2:34]1.[CH3:72][CH2:73][OH:74].[Na+:60].[Na+:61].[O-:62][C:63](=[O:64])[O-:65].[O:67]1[CH2:68][CH2:69][CH2:70][CH2:71]1.[OH2:66].[Pd+2:79].[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>>[c:21]1(-[c:50]2[n:44]3[n:43][c:42]([NH:41][c:38]4[cH:37][cH:36][c:35]([N:32]5[CH2:31][CH2:30][N:29]([CH3:28])[CH2:34][CH2:33]5)[cH:40][cH:39]4)[n:47][cH:46][c:45]3[cH:48][cH:49]2)[n:22][c:23]([CH3:27])[n:24]([CH3:26])[cH:25]1Participants
11
Reactant 10
HCID 175Acetate2×
HCID 702Ethanol
HCID 923Sodium ion2×
HCID 962Water
HCID 8028Tetrahydrofuran
HCID 11776Triphenylphosphine
HCID 19660Carbonate Ion
HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)
HCID 72048754-Bromo-1,2-dimethyl-1H-imidazole
HCID 57416042N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amineProduct 1
Sources & evidence
- ORD record
- ord-996b58f58e254f81a223d05f49de67cb
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (8/10)
Reaction notes
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