6DY

2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

Created: 2016-03-18
Last modified:  2016-06-29

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count58
Aromatic Bond Count21
2D diagram of 6DY
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Chemical Component Summary

Name2-(furan-2-yl)-N~5~-[2-(4-phenylpiperidin-1-yl)ethyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Systematic Name (OpenEye OEToolkits)2-(furan-2-yl)-~{N}5-[2-(4-phenylpiperidin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
FormulaC21 H24 N8 O
Molecular Weight404.468
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C1CN(CCC1c2ccccc2)CCNc5nc(N)n3c(nc(n3)c4ccco4)n5
SMILESCACTVS3.385Nc1nc(NCCN2CCC(CC2)c3ccccc3)nc4nc(nn14)c5occc5
SMILESOpenEye OEToolkits2.0.4c1ccc(cc1)C2CCN(CC2)CCNc3nc(n4c(n3)nc(n4)c5ccco5)N
Canonical SMILESCACTVS3.385 Nc1nc(NCCN2CCC(CC2)c3ccccc3)nc4nc(nn14)c5occc5
Canonical SMILESOpenEye OEToolkits2.0.4 c1ccc(cc1)C2CCN(CC2)CCNc3nc(n4c(n3)nc(n4)c5ccco5)N
InChIInChI1.03 InChI=1S/C21H24N8O/c22-19-25-20(26-21-24-18(27-29(19)21)17-7-4-14-30-17)23-10-13-28-11-8-16(9-12-28)15-5-2-1-3-6-15/h1-7,14,16H,8-13H2,(H3,22,23,24,25,26,27)
InChIKeyInChI1.03 WUOOFKSGLYZAKD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3937413
PubChem 86302363
ChEMBL CHEMBL3937413