Acetic Acid → 5-[4-(3,5-Dimethyl-isoxazol-4-ylmethyl)-piperazin-1-yl]-2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine

HRID 90243

Reaction equation

HRID 90243 reaction equation
[C:33]([O:34][BH-:35]([O:36][C:37](=[O:38])[CH3:39])[O:40][C:41](=[O:42])[CH3:43])(=[O:44])[CH3:45].[CH3:24][c:25]1[n:26][o:27][c:28]([CH3:32])[c:29]1[CH:30]=[O:31].[CH3:50][C:51](=[O:52])[OH:53].[Cl:47][CH2:48][Cl:49].[F:1][c:2]1[cH:3][c:4](-[c:8]2[n:9][n:10]3[c:11]([n:12][c:13]([N:17]4[CH2:18][CH2:19][NH:20][CH2:21][CH2:22]4)[n:14][c:15]3[NH2:16])[n:23]2)[cH:5][cH:6][cH:7]1.[Na+:46]>>[F:1][c:2]1[cH:3][c:4](-[c:8]2[n:9][n:10]3[c:11]([n:12][c:13]([N:17]4[CH2:18][CH2:19][N:20]([CH2:30][c:29]5[c:25]([CH3:24])[n:26][o:27][c:28]5[CH3:32])[CH2:21][CH2:22]4)[n:14][c:15]3[NH2:16])[n:23]2)[cH:5][cH:6][cH:7]1

Participants

7

Reactant 6

HCID 176Acetic AcidHCID 923Sodium ionHCID 6344DichloromethaneHCID 2895763,5-Dimethyl-4-IsoxazolecarbaldehydeHCID 2724942TriacetoxyborohydrideHCID 694310402-(3-Fluoro-phenyl)-5-piperazin-1-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine

Product 1

HCID 111777095-[4-(3,5-Dimethyl-isoxazol-4-ylmethyl)-piperazin-1-yl]-2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine

Sources & evidence

ORD record
ord-75d9658ccf504eb8bfea21b3d7b385a6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Linked notes

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