HPM

N-{5-[(7-{[(2S)-2-HYDROXY-3-PIPERIDIN-1-YLPROPYL]OXY}-6-METHOXYQUINAZOLIN-4-YL)AMINO]PYRIMIDIN-2-YL}BENZAMIDE

Created: 2005-11-09
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count1
Bond Count74
Aromatic Bond Count23
2D diagram of HPM
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-{5-[(7-{[(2S)-2-HYDROXY-3-PIPERIDIN-1-YLPROPYL]OXY}-6-METHOXYQUINAZOLIN-4-YL)AMINO]PYRIMIDIN-2-YL}BENZAMIDE
Systematic Name (OpenEye OEToolkits)N-[5-[[7-[(2S)-2-hydroxy-3-piperidin-1-yl-propoxy]-6-methoxy-quinazolin-4-yl]amino]pyrimidin-2-yl]benzamide
FormulaC28 H31 N7 O4
Molecular Weight529.59
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(c1ccccc1)Nc2ncc(cn2)Nc5ncnc4cc(OCC(O)CN3CCCCC3)c(OC)cc45
SMILESCACTVS3.341COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[CH](O)CN5CCCCC5
SMILESOpenEye OEToolkits1.5.0COc1cc2c(cc1OCC(CN3CCCCC3)O)ncnc2Nc4cnc(nc4)NC(=O)c5ccccc5
Canonical SMILESCACTVS3.341 COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[C@@H](O)CN5CCCCC5
Canonical SMILESOpenEye OEToolkits1.5.0 COc1cc2c(cc1OC[C@H](CN3CCCCC3)O)ncnc2Nc4cnc(nc4)NC(=O)c5ccccc5
InChIInChI1.03 InChI=1S/C28H31N7O4/c1-38-24-12-22-23(13-25(24)39-17-21(36)16-35-10-6-3-7-11-35)31-18-32-26(22)33-20-14-29-28(30-15-20)34-27(37)19-8-4-2-5-9-19/h2,4-5,8-9,12-15,18,21,36H,3,6-7,10-11,16-17H2,1H3,(H,31,32,33)(H,29,30,34,37)/t21-/m0/s1
InChIKeyInChI1.03 WHHFZOIADLFZRX-NRFANRHFSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL427212
PubChem 5494424
ChEMBL CHEMBL427212