Acetonitrile → 2-Furan-2-yl-5-[5-(5-methyl-isoxazol-3-ylmethyl)-2,5-diaza-bicyclo[2.2.1]hept-2-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine

HRID 1549205Notes

Reaction equation

HRID 1549205 reaction equation
[CH3:16][S:17](=[O:18])(=[O:19])[Cl:20].[CH3:1][c:2]1[cH:3][c:4]([CH2:7][OH:8])[n:5][o:6]1.[CH3:21][S:22]([OH:23])(=[O:24])=[O:25].[CH3:51][C:52]#[N:53].[CH3:9][CH2:10][N:11]([CH2:12][CH3:13])[CH2:14][CH3:15].[CH:26]12[N:27]([c:33]3[n:34][c:35]4[n:36]([c:37]([NH2:39])[n:38]3)[n:40][c:41](-[c:43]3[o:44][cH:45][cH:46][cH:47]3)[n:42]4)[CH2:28][CH:29]([NH:30][CH2:31]1)[CH2:32]2.[Cl:48][CH2:49][Cl:50]>>[CH3:1][c:2]1[cH:3][c:4]([CH2:7][N:30]2[CH:29]3[CH2:28][N:27]([c:33]4[n:34][c:35]5[n:36]([c:37]([NH2:39])[n:38]4)[n:40][c:41](-[c:43]4[o:44][cH:45][cH:46][cH:47]4)[n:42]5)[CH:26]([CH2:31]2)[CH2:32]3)[n:5][o:6]1

Participants

8

Reactant 7

HCID 6342AcetonitrileHCID 6344DichloromethaneHCID 6395Methanesulfonic AcidHCID 8471TriethylamineHCID 31297Methanesulfonyl chlorideHCID 2736567(5-Methyl-1,2-oxazol-3-yl)methanolHCID 686848935-(2,5-Diaza-bicyclo[2.2.1]hept-2-yl)-2-furan-2-yl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine

Product 1

HCID 114521722-Furan-2-yl-5-[5-(5-methyl-isoxazol-3-ylmethyl)-2,5-diaza-bicyclo[2.2.1]hept-2-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-ylamine

Sources & evidence

ORD record
ord-a8f7ab85b2fa4532b1f920e7e3101edb
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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