9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine

C26H25FN6O — CID 138700914

IUPAC9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4=CN5CCC4CC5)cc3)c2n1
InChIInChI=1S/C26H25FN6O/c1-16-23-25(31-26(29-16)34-2)33(24(30-23)20-11-21(27)13-28-12-20)14-17-3-5-18(6-4-17)22-15-32-9-7-19(22)8-10-32/h3-6,11-13,15,19H,7-10,14H2,1-2H3
InChIKeyAYNAYPNVLRQTSG-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.46
Rot. Bonds5

About 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine

9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine (PubChem CID 138700914) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine.

Molecular Properties

Compound Name9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
PubChem CID138700914
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4=CN5CCC4CC5)cc3)c2n1
InChIInChI=1S/C26H25FN6O/c1-16-23-25(31-26(29-16)34-2)33(24(30-23)20-11-21(27)13-28-12-20)14-17-3-5-18(6-4-17)22-15-32-9-7-19(22)8-10-32/h3-6,11-13,15,19H,7-10,14H2,1-2H3
InChIKeyAYNAYPNVLRQTSG-UHFFFAOYSA-N
XLogP4.46
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(4-pyrrolidin-3-ylphenyl)methyl]purine
CID 138700938
9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
CID 158926946
9-[[2-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138676810
9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138700961
[3-fluoro-4-[[8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurin-9-yl]methyl]phenyl]methanol
CID 138700815
8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methyl-9-[(2-methyl-3,4-dihydropyrazol-4-yl)methyl]purine
CID 166713747
9-[[4-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]phenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
CID 138700764
9-[[4-[[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxypurin-6-amine
CID 138700990
9-[[4-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-2-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
CID 138701101
9-[[6-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
CID 138676712
2-ethyl-8-(5-fluoro-3-pyridinyl)-6-methyl-9-[[4-(1-methylpyrrolidin-2-yl)phenyl]methyl]purine
CID 166713903
9-[[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-(2-methoxyethoxy)purin-6-amine
CID 138700936

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The IUPAC name of 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine (CID 138700914) is 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine.
What is the SMILES notation for 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The canonical SMILES for 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine is COc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4=CN5CCC4CC5)cc3)c2n1.
What is the InChIKey of 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The InChIKey is AYNAYPNVLRQTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-16-23-25(31-26(29-16)34-2)33(24(30-23)20-11-21(27)13-28-12-20)14-17-3-5-18(6-4-17)22-15-32-9-7-19(22)8-10-32/h3-6,11-13,15,19H,7-10,14H2,1-2H3.
What are the key properties of 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine has a molecular weight of 456.53 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)phenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine is sourced from PubChem (CID 138700914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).