QL2

6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile

Created:2009-06-26
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count32
Chiral Atom Count0
Bond Count34
Aromatic Bond Count16
2D diagram of QL2

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Chemical Component Summary

Name6-[(3,5-difluorophenyl)amino]-9-ethyl-9H-purine-2-carbonitrile
Systematic Name (OpenEye OEToolkits)6-[(3,5-difluorophenyl)amino]-9-ethyl-purine-2-carbonitrile
FormulaC14 H10 F2 N6
Molecular Weight300.266
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02Fc1cc(cc(F)c1)Nc3nc(nc2c3ncn2CC)C#N
SMILESCACTVS3.352CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
SMILESOpenEye OEToolkits1.7.0CCn1cnc2c1nc(nc2Nc3cc(cc(c3)F)F)C#N
Canonical SMILESCACTVS3.352 CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Canonical SMILESOpenEye OEToolkits1.7.0 CCn1cnc2c1nc(nc2Nc3cc(cc(c3)F)F)C#N
InChIInChI1.03 InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
InChIKeyInChI1.03 SZYYBVWPURUFRR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL567341
PubChem 44143088
ChEMBL CHEMBL567341
ChEBI CHEBI:92430