0J9

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

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

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2 entries where 0J9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	21

2D diagram of 0J9

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Chemical Component Summary
Name	1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)	1-tert-butyl-3-naphthalen-1-yl-pyrazolo[3,4-d]pyrimidin-4-amine
Formula	C₁₉ H₁₉ N₅
Molecular Weight	317.388
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2c(nc1)n(nc2c4c3ccccc3ccc4)C(C)(C)C)N
SMILES	CACTVS	3.370	CC(C)(C)n1nc(c2cccc3ccccc23)c4c(N)ncnc14
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)n1c2c(c(n1)c3cccc4c3cccc4)c(ncn2)N
Canonical SMILES	CACTVS	3.370	CC(C)(C)n1nc(c2cccc3ccccc23)c4c(N)ncnc14
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)n1c2c(c(n1)c3cccc4c3cccc4)c(ncn2)N
InChI	InChI	1.03	InChI=1S/C19H19N5/c1-19(2,3)24-18-15(17(20)21-11-22-18)16(23-24)14-10-6-8-12-7-4-5-9-13(12)14/h4-11H,1-3H3,(H2,20,21,22)
InChIKey	InChI	1.03	XSHQBIXMLULFEV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL264406
PubChem	4877
ChEMBL	CHEMBL264406
ChEBI	CHEBI:52310

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.