K5A

4-[(4-{[4-(4-cyano-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 Count66
Chiral Atom Count0
Bond Count70
Aromatic Bond Count22
2D diagram of K5A
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Chemical Component Summary

Name4-[(4-{[4-(4-cyano-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-cyano-2,6-dimethyl-phenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzenesulfonamide
FormulaC27 H28 N6 O3 S2
Molecular Weight548.68
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Cc1c(c(cc(c1)C#N)C)Oc3c2c(ccs2)nc(n3)NC4CCN(CC4)Cc5ccc(cc5)S(N)(=O)=O
SMILESCACTVS3.385Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)=O)nc5ccsc25)C#N
SMILESOpenEye OEToolkits2.0.6Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)N)C)C#N
Canonical SMILESCACTVS3.385 Cc1cc(cc(C)c1Oc2nc(NC3CCN(CC3)Cc4ccc(cc4)[S](N)(=O)=O)nc5ccsc25)C#N
Canonical SMILESOpenEye OEToolkits2.0.6 Cc1cc(cc(c1Oc2c3c(ccs3)nc(n2)NC4CCN(CC4)Cc5ccc(cc5)S(=O)(=O)N)C)C#N
InChIInChI1.03 InChI=1S/C27H28N6O3S2/c1-17-13-20(15-28)14-18(2)24(17)36-26-25-23(9-12-37-25)31-27(32-26)30-21-7-10-33(11-8-21)16-19-3-5-22(6-4-19)38(29,34)35/h3-6,9,12-14,21H,7-8,10-11,16H2,1-2H3,(H2,29,34,35)(H,30,31,32)
InChIKeyInChI1.03 ZTRXHQCTETXYCC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3929927
PubChem 129907910
ChEMBL CHEMBL3929927