Sodium ion → 4-[3-(4-Amino-5-bromo-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-Phenyl]-piperazine-1-carboxylic acid tert-butyl ester

HRID 1575946Notes

Reaction equation

HRID 1575946 reaction equation
[Br:35][N:36]1[C:37]([CH3:38])([CH3:39])[C:40](=[O:41])[N:42]([Br:43])[C:44]1=[O:45].[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:14]2[cH:15][c:16](-[c:20]3[cH:21][cH:22][c:23]4[c:24]([NH2:29])[n:25][cH:26][n:27][n:28]34)[cH:17][cH:18][cH:19]2)[CH2:12][CH2:13]1.[C:57](=[O:58])([O-:59])[O-:60].[CH2:30]1[O:31][CH2:32][CH2:33][CH2:34]1.[CH3:46][CH2:47][O:48][C:49]([CH3:50])=[O:51].[Na+:61].[Na+:62].[Na+:67].[Na+:68].[O:52]=[CH:53][N:54]([CH3:55])[CH3:56].[OH2:69].[S:63]([O-:64])([O-:65])=[O:66]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][N:11]([c:14]2[cH:15][c:16](-[c:20]3[cH:21][c:22]([Br:35])[c:23]4[c:24]([NH2:29])[n:25][cH:26][n:27][n:28]34)[cH:17][cH:18][cH:19]2)[CH2:12][CH2:13]1

Participants

10

Reactant 9

HCID 923Sodium ion4×HCID 962WaterHCID 1099SulfiteHCID 6228DimethylformamideHCID 64791,3-Dibromo-5,5-dimethylhydantoinHCID 8028TetrahydrofuranHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 585296384-[3-(4-Amino-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-phenyl]-piperazine-1-carboxylic acid tert-butyl ester

Product 1

HCID 585297564-[3-(4-Amino-5-bromo-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-Phenyl]-piperazine-1-carboxylic acid tert-butyl ester

Sources & evidence

ORD record
ord-a1d7bf646d3b429abe68037c1eb81331
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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