5Y3

~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide

Created: 2016-01-03
Last modified:  2016-02-10

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count0
Bond Count59
Aromatic Bond Count16
2D diagram of 5Y3
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Chemical Component Summary

Name~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
Systematic Name (OpenEye OEToolkits)~{N}-[2-[2-azanylethyl(methyl)amino]-5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]phenyl]ethanamide
FormulaC21 H25 N9 O
Molecular Weight419.483
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O
SMILESOpenEye OEToolkits2.0.4CC(=O)Nc1cc(ccc1N(C)CCN)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4
Canonical SMILESCACTVS3.385 CN(CCN)c1ccc(Nc2cc(NC3CC3)n4ncc(C#N)c4n2)cc1NC(C)=O
Canonical SMILESOpenEye OEToolkits2.0.4 CC(=O)Nc1cc(ccc1N(C)CCN)Nc2cc(n3c(n2)c(cn3)C#N)NC4CC4
InChIInChI1.03 InChI=1S/C21H25N9O/c1-13(31)25-17-9-16(5-6-18(17)29(2)8-7-22)26-19-10-20(27-15-3-4-15)30-21(28-19)14(11-23)12-24-30/h5-6,9-10,12,15,27H,3-4,7-8,22H2,1-2H3,(H,25,31)(H,26,28)
InChIKeyInChI1.03 FBMJGDCKBKUMJF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3103192
PubChem 56946894
ChEMBL CHEMBL3103192
ChEBI CHEBI:143115