BK1

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

Created:	2009-07-09
Last modified:	2020-06-05

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2 entries where BK1 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 BK1

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Chemical Component Summary
Name	1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms	4-Amino-1-iso-propyl-3-(1-naphthylmethyl)pyrazolo[3,4-d]pyrimidine
Systematic Name (OpenEye OEToolkits)	3-(naphthalen-1-ylmethyl)-1-propan-2-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	11.02	n1c(c2c(nc1)n(nc2Cc4c3ccccc3ccc4)C(C)C)N
SMILES	CACTVS	3.352	CC(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14
SMILES	OpenEye OEToolkits	1.7.0	CC(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c(ncn2)N
Canonical SMILES	CACTVS	3.352	CC(C)n1nc(Cc2cccc3ccccc23)c4c(N)ncnc14
Canonical SMILES	OpenEye OEToolkits	1.7.0	CC(C)n1c2c(c(n1)Cc3cccc4c3cccc4)c(ncn2)N
InChI	InChI	1.03	InChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)
InChIKey	InChI	1.03	QFGDRGRJMYSRIW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	24864847
ChEMBL	CHEMBL1231370

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.