L66

7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-methyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

Created: 2012-08-24
Last modified:  2013-01-18

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count54
Aromatic Bond Count21
2D diagram of L66
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Chemical Component Summary

Name7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-methyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
Systematic Name (OpenEye OEToolkits)6-(2-methoxyphenyl)-4-methyl-7-(2-methyl-5-oxidanyl-phenyl)purino[7,8-a]imidazole-1,3-dione
FormulaC22 H19 N5 O4
Molecular Weight417.417
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C2c1n4c(nc1N(C(=O)N2)C)n(c(c3cc(O)ccc3C)c4)c5ccccc5OC
SMILESCACTVS3.370COc1ccccc1n2c(cn3c2nc4N(C)C(=O)NC(=O)c34)c5cc(O)ccc5C
SMILESOpenEye OEToolkits1.7.6Cc1ccc(cc1c2cn3c4c(nc3n2c5ccccc5OC)N(C(=O)NC4=O)C)O
Canonical SMILESCACTVS3.370 COc1ccccc1n2c(cn3c2nc4N(C)C(=O)NC(=O)c34)c5cc(O)ccc5C
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1ccc(cc1c2cn3c4c(nc3n2c5ccccc5OC)N(C(=O)NC4=O)C)O
InChIInChI1.03 InChI=1S/C22H19N5O4/c1-12-8-9-13(28)10-14(12)16-11-26-18-19(25(2)22(30)24-20(18)29)23-21(26)27(16)15-6-4-5-7-17(15)31-3/h4-11,28H,1-3H3,(H,24,29,30)
InChIKeyInChI1.03 JTWMOWRMSZZHDR-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL566515
PubChem 44478401
ChEMBL CHEMBL566515