2E8

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

Created:	2013-09-27
Last modified:	2013-10-09

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1 entries where 2E8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	0
Bond Count	63
Aromatic Bond Count	21

2D diagram of 2E8

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Chemical Component Summary
Name	3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Systematic Name (OpenEye OEToolkits)	3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
Formula	C₂₄ H₂₈ N₆ O
Molecular Weight	416.519
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc3cc4)CC5CCN(C)CC5)N
SMILES	CACTVS	3.385	CCOc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35
SMILES	OpenEye OEToolkits	1.7.6	CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC5)C)N
Canonical SMILES	CACTVS	3.385	CCOc1ccc2cc(ccc2c1)c3nn(CC4CCN(C)CC4)c5ncnc(N)c35
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCOc1ccc2cc(ccc2c1)c3c4c(ncnc4n(n3)CC5CCN(CC5)C)N
InChI	InChI	1.03	InChI=1S/C24H28N6O/c1-3-31-20-7-6-17-12-19(5-4-18(17)13-20)22-21-23(25)26-15-27-24(21)30(28-22)14-16-8-10-29(2)11-9-16/h4-7,12-13,15-16H,3,8-11,14H2,1-2H3,(H2,25,26,27)
InChIKey	InChI	1.03	KONPIFGGWNMOKY-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2078876
PubChem	56963908
ChEMBL	CHEMBL2078876

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