BK5

3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

Created:	2011-07-27
Last modified:	2020-06-05

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2 entries where BK5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	21

2D diagram of BK5

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Chemical Component Summary
Name	3-(6-ethoxynaphthalen-2-yl)-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms	RM-1-89
Systematic Name (OpenEye OEToolkits)	3-(6-ethoxynaphthalen-2-yl)-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-4-amine
Formula	C₂₀ H₂₁ N₅ O
Molecular Weight	347.414
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc3cc4)C(C)C)N
SMILES	CACTVS	3.370	CCOc1ccc2cc(ccc2c1)c3nn(C(C)C)c4ncnc(N)c34
SMILES	OpenEye OEToolkits	1.7.2	CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)C(C)C)N
Canonical SMILES	CACTVS	3.370	CCOc1ccc2cc(ccc2c1)c3nn(C(C)C)c4ncnc(N)c34
Canonical SMILES	OpenEye OEToolkits	1.7.2	CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)C(C)C)N
InChI	InChI	1.03	InChI=1S/C20H21N5O/c1-4-26-16-8-7-13-9-15(6-5-14(13)10-16)18-17-19(21)22-11-23-20(17)25(24-18)12(2)3/h5-12H,4H2,1-3H3,(H2,21,22,23)
InChIKey	InChI	1.03	MJOCJDMQRCJQJF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	49850435
ChEMBL	CHEMBL1785021

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.