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Summary Geometry Related PDB entries

0J9

Summary

Name:	1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C19 H19 N5
Formal charge:	0
Formula weight:	317.388 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-tert-butyl-3-(naphthalen-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	1.7.6	1-tert-butyl-3-naphthalen-1-yl-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2c(nc1)n(nc2c4c3ccccc3ccc4)C(C)(C)C)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
SMILES_CANONICAL	CACTVS	3.370	CC(C)(C)n1nc(c2cccc3ccccc23)c4c(N)ncnc14
SMILES	CACTVS	3.370	CC(C)(C)n1nc(c2cccc3ccccc23)c4c(N)ncnc14
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(C)n1c2c(c(n1)c3cccc4c3cccc4)c(ncn2)N
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)n1c2c(c(n1)c3cccc4c3cccc4)c(ncn2)N

225158

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