6DX

2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][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 Count56
Chiral Atom Count0
Bond Count60
Aromatic Bond Count21
2D diagram of 6DX
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Chemical Component Summary

Name2-(furan-2-yl)-N~5~-[3-(4-phenylpiperazin-1-yl)propyl][1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
Systematic Name (OpenEye OEToolkits)2-(furan-2-yl)-~{N}5-[3-(4-phenylpiperazin-1-yl)propyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
FormulaC21 H25 N9 O
Molecular Weight419.483
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C2N(CCN(c1ccccc1)C2)CCCNc5nc(N)n3c(nc(n3)c4ccco4)n5
SMILESCACTVS3.385Nc1nc(NCCCN2CCN(CC2)c3ccccc3)nc4nc(nn14)c5occc5
SMILESOpenEye OEToolkits2.0.4c1ccc(cc1)N2CCN(CC2)CCCNc3nc(n4c(n3)nc(n4)c5ccco5)N
Canonical SMILESCACTVS3.385 Nc1nc(NCCCN2CCN(CC2)c3ccccc3)nc4nc(nn14)c5occc5
Canonical SMILESOpenEye OEToolkits2.0.4 c1ccc(cc1)N2CCN(CC2)CCCNc3nc(n4c(n3)nc(n4)c5ccco5)N
InChIInChI1.03 InChI=1S/C21H25N9O/c22-19-25-20(26-21-24-18(27-30(19)21)17-8-4-15-31-17)23-9-5-10-28-11-13-29(14-12-28)16-6-2-1-3-7-16/h1-4,6-8,15H,5,9-14H2,(H3,22,23,24,25,26,27)
InChIKeyInChI1.03 ATLUGIZVRICDDK-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL187810
PubChem 44394688
ChEMBL CHEMBL187810