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Summary Geometry Related PDB entries

BK2

Summary

Name:	1-tert-butyl-3-naphthalen-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms:	4-Amino-1-tert-butyl-3-(2-naphthyl)pyrazolo[3,4-d]pyrimidine
Formula:	C19 H19 N5
Formal charge:	0
Formula weight:	317.388 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	1-tert-butyl-3-(naphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	1.6.1	1-tert-butyl-3-naphthalen-2-yl-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	n1c(c2c(nc1)n(nc2c4cc3ccccc3cc4)C(C)(C)C)N
SMILES_CANONICAL	CACTVS	3.352	CC(C)(C)n1nc(c2ccc3ccccc3c2)c4c(N)ncnc14
SMILES	CACTVS	3.352	CC(C)(C)n1nc(c2ccc3ccccc3c2)c4c(N)ncnc14
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC(C)(C)n1c2c(c(n1)c3ccc4ccccc4c3)c(ncn2)N
SMILES	OpenEye OEToolkits	1.7.0	CC(C)(C)n1c2c(c(n1)c3ccc4ccccc4c3)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)14-9-8-12-6-4-5-7-13(12)10-14/h4-11H,1-3H3,(H2,20,21,22)
InChIKey	InChI	1.03	ILKDWZKZLIHMFM-UHFFFAOYSA-N

223790

数据于2024-08-14公开中

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