KRH

5-methyl-3-(1-methyl-1H-imidazol-5-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione

Created:2012-07-10
Last modified:  2014-09-05

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count63
Aromatic Bond Count21
2D diagram of KRH

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Chemical Component Summary

Name5-methyl-3-(1-methyl-1H-imidazol-5-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
Systematic Name (OpenEye OEToolkits)5-methyl-3-(3-methylimidazol-4-yl)-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
FormulaC25 H26 N6 O2
Molecular Weight442.513
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C3c2c(c1cncn1C)n(nc2N(C(=O)N3C)CC(C)C)Cc5c4ccccc4ccc5
SMILESCACTVS3.385CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5cncn5C
SMILESOpenEye OEToolkits1.9.2CC(C)CN1c2c(c(n(n2)Cc3cccc4c3cccc4)c5cncn5C)C(=O)N(C1=O)C
Canonical SMILESCACTVS3.385 CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5cncn5C
Canonical SMILESOpenEye OEToolkits1.9.2 CC(C)CN1c2c(c(n(n2)Cc3cccc4c3cccc4)c5cncn5C)C(=O)N(C1=O)C
InChIInChI1.03 InChI=1S/C25H26N6O2/c1-16(2)13-30-23-21(24(32)29(4)25(30)33)22(20-12-26-15-28(20)3)31(27-23)14-18-10-7-9-17-8-5-6-11-19(17)18/h5-12,15-16H,13-14H2,1-4H3
InChIKeyInChI1.03 QJBUEINIMXZUED-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 57383474
ChEMBL CHEMBL2088120