Acetonitrile → 2-Furan-2-yl-5-[4-(5-methyl-isoxazol-3-ylmethyl)-piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine

HRID 171084Notes

Reaction equation

HRID 171084 reaction equation
[CH3:1][S:2]([OH:3])(=[O:4])=[O:5].[CH3:39][CH2:40][N:41]([CH2:42][CH3:43])[CH2:44][CH3:45].[CH3:46][C:47]#[N:48].[CH3:6][c:7]1[cH:8][c:9]([CH2:12][O:13][S:14]([CH3:15])(=[O:16])=[O:17])[n:10][o:11]1.[o:18]1[c:19](-[c:23]2[n:24][n:25]3[c:26]([n:27][c:28]([N:32]4[CH2:33][CH2:34][NH:35][CH2:36][CH2:37]4)[n:29][c:30]3[NH2:31])[n:38]2)[cH:20][cH:21][cH:22]1>>[CH3:6][c:7]1[cH:8][c:9]([CH2:12][N:35]2[CH2:34][CH2:33][N:32]([c:28]3[n:27][c:26]4[n:25]([n:24][c:23](-[c:19]5[o:18][cH:22][cH:21][cH:20]5)[n:38]4)[c:30]([NH2:31])[n:29]3)[CH2:37][CH2:36]2)[n:10][o:11]1

Participants

6

Reactant 5

HCID 6342AcetonitrileHCID 6395Methanesulfonic AcidHCID 8471TriethylamineHCID 114490312-Furan-2-yl-5-piperazin-1-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamineHCID 57476926Methanesulfonic acid 5-methyl-isoxazol-3-ylmethyl ester

Product 1

HCID 111881932-Furan-2-yl-5-[4-(5-methyl-isoxazol-3-ylmethyl)-piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine

Sources & evidence

ORD record
ord-81772800e0e94e15af75386cf35f855c
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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