KDI

3-AMINO-N-(3-METHOXYPROPYL)-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}PYRAZINE-2-CARBOXAMIDE

Created: 2011-12-15
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count61
Aromatic Bond Count12
2D diagram of KDI
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Chemical Component Summary

Name3-AMINO-N-(3-METHOXYPROPYL)-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}PYRAZINE-2-CARBOXAMIDE
Systematic Name (OpenEye OEToolkits)3-azanyl-N-(3-methoxypropyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
FormulaC20 H28 N6 O4 S
Molecular Weight448.539
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c2ccc(c1nc(C(=O)NCCCOC)c(nc1)N)cc2)N3CCN(C)CC3
SMILESCACTVS3.385COCCCNC(=O)c1nc(cnc1N)c2ccc(cc2)[S](=O)(=O)N3CCN(C)CC3
SMILESOpenEye OEToolkits1.9.2CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)NCCCOC)N
Canonical SMILESCACTVS3.385 COCCCNC(=O)c1nc(cnc1N)c2ccc(cc2)[S](=O)(=O)N3CCN(C)CC3
Canonical SMILESOpenEye OEToolkits1.9.2 CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)c3cnc(c(n3)C(=O)NCCCOC)N
InChIInChI1.03 InChI=1S/C20H28N6O4S/c1-25-9-11-26(12-10-25)31(28,29)16-6-4-15(5-7-16)17-14-23-19(21)18(24-17)20(27)22-8-3-13-30-2/h4-7,14H,3,8-13H2,1-2H3,(H2,21,23)(H,22,27)
InChIKeyInChI1.03 YVGRIAWEROZMPD-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2177180
PubChem 10254786
ChEMBL CHEMBL2177180