3YX

3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide

Created: 2014-12-11
Last modified:  2015-03-18

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Chemical Details

Formal Charge0
Atom Count49
Chiral Atom Count2
Bond Count52
Aromatic Bond Count16
2D diagram of 3YX
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Chemical Component Summary

Name3-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide
Systematic Name (OpenEye OEToolkits)3-[[(1R,2S)-2-azanylcyclohexyl]amino]-5-(1H-indol-7-ylamino)-1,2,4-triazine-6-carboxamide
FormulaC18 H22 N8 O
Molecular Weight366.42
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N)c1nnc(nc1Nc2cccc3c2ncc3)NC4CCCCC4N
SMILESCACTVS3.385N[CH]1CCCC[CH]1Nc2nnc(C(N)=O)c(Nc3cccc4cc[nH]c34)n2
SMILESOpenEye OEToolkits1.7.6c1cc2cc[nH]c2c(c1)Nc3c(nnc(n3)NC4CCCCC4N)C(=O)N
Canonical SMILESCACTVS3.385 N[C@H]1CCCC[C@H]1Nc2nnc(C(N)=O)c(Nc3cccc4cc[nH]c34)n2
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc2cc[nH]c2c(c1)Nc3c(nnc(n3)N[C@@H]4CCCC[C@@H]4N)C(=O)N
InChIInChI1.03 InChI=1S/C18H22N8O/c19-11-5-1-2-6-12(11)23-18-24-17(15(16(20)27)25-26-18)22-13-7-3-4-10-8-9-21-14(10)13/h3-4,7-9,11-12,21H,1-2,5-6,19H2,(H2,20,27)(H2,22,23,24,26)/t11-,12+/m0/s1
InChIKeyInChI1.03 FPQNRXITKTZFMF-NWDGAFQWSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3416026
PubChem 72202597
ChEMBL CHEMBL3416026