9-[[6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine

C26H28FN7O — CID 138676772

IUPAC9-[[6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc([C@@H]4CN5CCC4CC5)nc3)c2n1
InChIInChI=1S/C26H28FN7O/c1-3-35-26-30-16(2)23-25(32-26)34(24(31-23)19-10-20(27)13-28-12-19)14-17-4-5-22(29-11-17)21-15-33-8-6-18(21)7-9-33/h4-5,10-13,18,21H,3,6-9,14-15H2,1-2H3/t21-/m1/s1
InChIKeyNWHXOSYNHSYTSH-OAQYLSRUSA-N
MW473.56 g/mol
LogP3.99
Rot. Bonds6

About 9-[[6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine

9-[[6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine (PubChem CID 138676772) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is 9-[[6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine.

Molecular Properties

Compound Name9-[[6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
PubChem CID138676772
Molecular FormulaC26H28FN7O
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC Name9-[[6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc([C@@H]4CN5CCC4CC5)nc3)c2n1
InChIInChI=1S/C26H28FN7O/c1-3-35-26-30-16(2)23-25(32-26)34(24(31-23)19-10-20(27)13-28-12-19)14-17-4-5-22(29-11-17)21-15-33-8-6-18(21)7-9-33/h4-5,10-13,18,21H,3,6-9,14-15H2,1-2H3/t21-/m1/s1
InChIKeyNWHXOSYNHSYTSH-OAQYLSRUSA-N
XLogP3.99
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(7-((Dimethylamino)methyl)-2-(4-fluorophenyl)imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-amine
CID 10133248
(7R,8R)-8-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydroimidazo(1,2-a:4,5-c')dipyridin-7-amine
CID 15953860
4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyridine
CID 11011717
5-(2-Morpholin-4-Yl-7-Pyridin-3-Yl-6,7-Dihydro-5h-Pyrrolo[2,3-D]pyrimidin-4-Yl)-Pyrimidin-2-Ylamine
CID 24889936
US10703755, Example 109
CID 132077032
2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
CID 132077296
US11420970, Example 198
CID 156073186
Cyclopentyl-{4-[2-(4-fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-amine
CID 9826083
4-(2-(4-Fluorophenyl)-7-(1-methylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine
CID 9844057
{4-[(S)-2-(4-Fluoro-phenyl)-5-(4-methyl-piperazin-1-yl)-imidazo[4,5-b]pyridin-1-yl]-pyrimidin-2-yl}-(1-phenyl-ethyl)-amine
CID 9957918
4-(7-(1-Ethylpiperidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine
CID 10070518
4-(7-((dimethylamino)methyl)-2-(4-fluorophenyl)H-imidazo[1,2-a]pyridin-3-yl)-N-((S)-1-phenylethyl)pyrimidin-2-amine
CID 10162057

Frequently Asked Questions

What is the IUPAC name of 9-[[6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The IUPAC name of 9-[[6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine (CID 138676772) is 9-[[6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine.
What is the SMILES notation for 9-[[6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The canonical SMILES for 9-[[6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc([C@@H]4CN5CCC4CC5)nc3)c2n1.
What is the InChIKey of 9-[[6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The InChIKey is NWHXOSYNHSYTSH-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-3-35-26-30-16(2)23-25(32-26)34(24(31-23)19-10-20(27)13-28-12-19)14-17-4-5-22(29-11-17)21-15-33-8-6-18(21)7-9-33/h4-5,10-13,18,21H,3,6-9,14-15H2,1-2H3/t21-/m1/s1.
What are the key properties of 9-[[6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
9-[[6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine has a molecular weight of 473.56 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine is sourced from PubChem (CID 138676772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).