0JN

1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Created:2012-08-13
Last modified:  2012-08-31

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Chemical Details

Formal Charge0
Atom Count46
Chiral Atom Count0
Bond Count49
Aromatic Bond Count21
2D diagram of 0JN

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Chemical Component Summary

Name1-tert-butyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)1-tert-butyl-3-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
FormulaC20 H21 N5
Molecular Weight331.414
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)C(C)(C)C)N
SMILESCACTVS3.370CC(C)(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14
SMILESOpenEye OEToolkits1.7.6CC(C)(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c(ncn2)N
Canonical SMILESCACTVS3.370 CC(C)(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c(ncn2)N
InChIInChI1.03 InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
InChIKeyInChI1.03 GDQXJQSQYMMKRA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL573578
PubChem 5154691
ChEMBL CHEMBL573578
ChEBI CHEBI:52309