K5C

4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide

Created:2018-01-03
Last modified:  2018-08-01

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count0
Bond Count74
Aromatic Bond Count22
2D diagram of K5C

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Chemical Component Summary

Name4-({4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]piperidin-1-yl}methyl)benzene-1-sulfonamide
Systematic Name (OpenEye OEToolkits)4-[[4-[[4-[4-[(~{E})-2-cyanoethenyl]-2,6-dimethyl-phenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
FormulaC29 H30 N6 O3 S2
Molecular Weight574.717
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cc1cc(\C=C\C#N)cc(C)c1Oc3c2c(ccs2)nc(n3)NC5CCN(Cc4ccc(cc4)S(N)(=O)=O)CC5
SMILESCACTVS3.385Cc1cc(C=CC#N)cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)=O)nc5ccsc25
SMILESOpenEye OEToolkits2.0.6Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)N)C)C=CC#N
Canonical SMILESCACTVS3.385 Cc1cc(\C=C\C#N)cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)=O)nc5ccsc25
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)N)C)/C=C/C#N
InChIInChI1.03 InChI=1S/C29H30N6O3S2/c1-19-16-22(4-3-12-30)17-20(2)26(19)38-28-27-25(11-15-39-27)33-29(34-28)32-23-9-13-35(14-10-23)18-21-5-7-24(8-6-21)40(31,36)37/h3-8,11,15-17,23H,9-10,13-14,18H2,1-2H3,(H2,31,36,37)(H,32,33,34)/b4-3+
InChIKeyInChI1.03 GVCHBMCBPBRORW-ONEGZZNKSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4094163
PubChem 129909338
ChEMBL CHEMBL4094163