R9P

8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phenyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one

Created:2012-03-05
Last modified:  2014-04-28

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count54
Aromatic Bond Count16
2D diagram of R9P

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Chemical Component Summary

Name8-bromo-2-{2-chloro-4-[(piperidin-4-ylmethyl)amino]phenyl}[1]benzofuro[3,2-d]pyrimidin-4(3H)-one
Systematic Name (OpenEye OEToolkits)8-bromanyl-2-[2-chloranyl-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
FormulaC22 H20 Br Cl N4 O2
Molecular Weight487.777
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc5cc(NCC1CCNCC1)ccc5C3=Nc2c4c(oc2C(=O)N3)ccc(Br)c4
SMILESCACTVS3.370Clc1cc(NCC2CCNCC2)ccc1C3=Nc4c(oc5ccc(Br)cc45)C(=O)N3
SMILESOpenEye OEToolkits1.7.6c1cc(c(cc1NCC2CCNCC2)Cl)C3=Nc4c5cc(ccc5oc4C(=O)N3)Br
Canonical SMILESCACTVS3.370 Clc1cc(NCC2CCNCC2)ccc1C3=Nc4c(oc5ccc(Br)cc45)C(=O)N3
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc(c(cc1NCC2CCNCC2)Cl)C3=Nc4c5cc(ccc5oc4C(=O)N3)Br
InChIInChI1.03 InChI=1S/C22H20BrClN4O2/c23-13-1-4-18-16(9-13)19-20(30-18)22(29)28-21(27-19)15-3-2-14(10-17(15)24)26-11-12-5-7-25-8-6-12/h1-4,9-10,12,25-26H,5-8,11H2,(H,27,28,29)
InChIKeyInChI1.03 RUIXFIILMZVAAF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4070120
PubChem 135566646, 57899641
ChEMBL CHEMBL4070120