0P5

4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one

Created: 2012-04-05
Last modified:  2012-09-07

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count0
Bond Count60
Aromatic Bond Count22
2D diagram of 0P5

Chemical Component Summary

Name4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one
Systematic Name (OpenEye OEToolkits)4-[4-(1H-benzimidazol-2-ylmethylamino)-6-(2-chloranyl-4-methoxy-phenoxy)pyrimidin-2-yl]piperazin-2-one
FormulaC23 H22 Cl N7 O3
Molecular Weight479.919
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc5cc(OC)ccc5Oc3nc(nc(NCc2nc1ccccc1n2)c3)N4CC(=O)NCC4
SMILESCACTVS3.370COc1ccc(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCNC(=O)C5)c(Cl)c1
SMILESOpenEye OEToolkits1.7.6COc1ccc(c(c1)Cl)Oc2cc(nc(n2)N3CCNC(=O)C3)NCc4[nH]c5ccccc5n4
Canonical SMILESCACTVS3.370 COc1ccc(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCNC(=O)C5)c(Cl)c1
Canonical SMILESOpenEye OEToolkits1.7.6 COc1ccc(c(c1)Cl)Oc2cc(nc(n2)N3CCNC(=O)C3)NCc4[nH]c5ccccc5n4
InChIInChI1.03 InChI=1S/C23H22ClN7O3/c1-33-14-6-7-18(15(24)10-14)34-22-11-19(29-23(30-22)31-9-8-25-21(32)13-31)26-12-20-27-16-4-2-3-5-17(16)28-20/h2-7,10-11H,8-9,12-13H2,1H3,(H,25,32)(H,27,28)(H,26,29,30)
InChIKeyInChI1.03 CWWLCYZCSRQXMN-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 24993039