YPH

1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea

Created: 2013-02-26
Last modified:  2013-06-05

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Chemical Details

Formal Charge0
Atom Count80
Chiral Atom Count0
Bond Count85
Aromatic Bond Count28
2D diagram of YPH
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Chemical Component Summary

Name1-(4-{2-[(6-{4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl}furo[2,3-d]pyrimidin-4-yl)amino]ethyl}phenyl)-3-phenylurea
Systematic Name (OpenEye OEToolkits)1-[4-[2-[[6-[4-[2-(4-oxidanylpiperidin-1-yl)ethoxy]phenyl]furo[2,3-d]pyrimidin-4-yl]amino]ethyl]phenyl]-3-phenyl-urea
FormulaC34 H36 N6 O4
Molecular Weight592.687
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(Nc1ccccc1)Nc2ccc(cc2)CCNc3ncnc4oc(cc34)c6ccc(OCCN5CCC(O)CC5)cc6
SMILESCACTVS3.370OC1CCN(CCOc2ccc(cc2)c3oc4ncnc(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)c4c3)CC1
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)NC(=O)Nc2ccc(cc2)CCNc3c4cc(oc4ncn3)c5ccc(cc5)OCCN6CCC(CC6)O
Canonical SMILESCACTVS3.370 OC1CCN(CCOc2ccc(cc2)c3oc4ncnc(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)c4c3)CC1
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)NC(=O)Nc2ccc(cc2)CCNc3c4cc(oc4ncn3)c5ccc(cc5)OCCN6CCC(CC6)O
InChIInChI1.03 InChI=1S/C34H36N6O4/c41-28-15-18-40(19-16-28)20-21-43-29-12-8-25(9-13-29)31-22-30-32(36-23-37-33(30)44-31)35-17-14-24-6-10-27(11-7-24)39-34(42)38-26-4-2-1-3-5-26/h1-13,22-23,28,41H,14-21H2,(H,35,36,37)(H2,38,39,42)
InChIKeyInChI1.03 WEVRAOPLGYJTLY-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2398642
PubChem 57946373
ChEMBL CHEMBL2398642