9FC

6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide

Created:2018-04-04
Last modified:  2019-06-12

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Chemical Details

Formal Charge0
Atom Count51
Chiral Atom Count2
Bond Count53
Aromatic Bond Count12
2D diagram of 9FC

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Chemical Component Summary

Name6-{[(1R,2S)-2-aminocyclohexyl]amino}-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)6-[[(1~{R},2~{S})-2-azanylcyclohexyl]amino]-5-cyano-2-[(3-methylphenyl)amino]pyridine-3-carboxamide
FormulaC20 H24 N6 O
Molecular Weight364.444
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(C(N)=O)cc(c(nc1Nc2cc(C)ccc2)NC3CCCCC3N)C#N
SMILESCACTVS3.385Cc1cccc(Nc2nc(N[CH]3CCCC[CH]3N)c(cc2C(N)=O)C#N)c1
SMILESOpenEye OEToolkits2.0.6Cc1cccc(c1)Nc2c(cc(c(n2)NC3CCCCC3N)C#N)C(=O)N
Canonical SMILESCACTVS3.385 Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(cc2C(N)=O)C#N)c1
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1cccc(c1)Nc2c(cc(c(n2)N[C@@H]3CCCC[C@@H]3N)C#N)C(=O)N
InChIInChI1.03 InChI=1S/C20H24N6O/c1-12-5-4-6-14(9-12)24-20-15(18(23)27)10-13(11-21)19(26-20)25-17-8-3-2-7-16(17)22/h4-6,9-10,16-17H,2-3,7-8,22H2,1H3,(H2,23,27)(H2,24,25,26)/t16-,17+/m0/s1
InChIKeyInChI1.03 XAMCCSYNPOEISO-DLBZAZTESA-N

Related Resource References

Resource NameReference
PubChem 69284028