534

5-{3-[(4-{3-[4-(1-methylethyl)phenyl]pyrazin-2-yl}piperazin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine

Created: 2012-03-22
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count0
Bond Count70
Aromatic Bond Count24
2D diagram of 534
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Chemical Component Summary

Name5-{3-[(4-{3-[4-(1-methylethyl)phenyl]pyrazin-2-yl}piperazin-1-yl)sulfonyl]phenyl}pyrimidin-2-amine
Systematic Name (OpenEye OEToolkits)5-[3-[4-[3-(4-propan-2-ylphenyl)pyrazin-2-yl]piperazin-1-yl]sulfonylphenyl]pyrimidin-2-amine
FormulaC27 H29 N7 O2 S
Molecular Weight515.63
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c2cc(c1cnc(nc1)N)ccc2)N5CCN(c3nccnc3c4ccc(cc4)C(C)C)CC5
SMILESCACTVS3.385CC(C)c1ccc(cc1)c2nccnc2N3CCN(CC3)[S](=O)(=O)c4cccc(c4)c5cnc(N)nc5
SMILESOpenEye OEToolkits1.9.2CC(C)c1ccc(cc1)c2c(nccn2)N3CCN(CC3)S(=O)(=O)c4cccc(c4)c5cnc(nc5)N
Canonical SMILESCACTVS3.385 CC(C)c1ccc(cc1)c2nccnc2N3CCN(CC3)[S](=O)(=O)c4cccc(c4)c5cnc(N)nc5
Canonical SMILESOpenEye OEToolkits1.9.2 CC(C)c1ccc(cc1)c2c(nccn2)N3CCN(CC3)S(=O)(=O)c4cccc(c4)c5cnc(nc5)N
InChIInChI1.03 InChI=1S/C27H29N7O2S/c1-19(2)20-6-8-21(9-7-20)25-26(30-11-10-29-25)33-12-14-34(15-13-33)37(35,36)24-5-3-4-22(16-24)23-17-31-27(28)32-18-23/h3-11,16-19H,12-15H2,1-2H3,(H2,28,31,32)
InChIKeyInChI1.03 IVXKQJAJTVBVLV-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2152126
PubChem 56955955
ChEMBL CHEMBL2152126