J9D

4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile

Created: 2018-08-24
Last modified:  2018-09-05

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Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count0
Bond Count41
Aromatic Bond Count17
2D diagram of J9D

Chemical Component Summary

Name4-({4-amino-6-[4-(2-hydroxyethyl)-1H-imidazol-1-yl]pyrimidin-2-yl}amino)benzonitrile
Systematic Name (OpenEye OEToolkits)4-[[4-azanyl-6-[4-(2-hydroxyethyl)imidazol-1-yl]pyrimidin-2-yl]amino]benzenecarbonitrile
FormulaC16 H15 N7 O
Molecular Weight321.337
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c3(nc(Nc1ccc(cc1)C#N)nc(n2cnc(CCO)c2)c3)N
SMILESCACTVS3.385Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3cnc(CCO)c3
SMILESOpenEye OEToolkits2.0.6c1cc(ccc1C#N)Nc2nc(cc(n2)n3cc(nc3)CCO)N
Canonical SMILESCACTVS3.385 Nc1cc(nc(Nc2ccc(cc2)C#N)n1)n3cnc(CCO)c3
Canonical SMILESOpenEye OEToolkits2.0.6 c1cc(ccc1C#N)Nc2nc(cc(n2)n3cc(nc3)CCO)N
InChIInChI1.03 InChI=1S/C16H15N7O/c17-8-11-1-3-12(4-2-11)20-16-21-14(18)7-15(22-16)23-9-13(5-6-24)19-10-23/h1-4,7,9-10,24H,5-6H2,(H3,18,20,21,22)
InChIKeyInChI1.03 OVFXXQZOTWTSJA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 134812755