9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxyphenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine

C28H31FN6O2 — CID 138676812

IUPAC9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxyphenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CN5CCC4CC5)cc3OC)c2n1
InChIInChI=1S/C28H31FN6O2/c1-4-37-28-31-17(2)25-27(33-28)35(26(32-25)21-11-22(29)14-30-13-21)15-20-6-5-19(12-24(20)36-3)23-16-34-9-7-18(23)8-10-34/h5-6,11-14,18,23H,4,7-10,15-16H2,1-3H3
InChIKeyQEJWWROQPUJFNO-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.60
Rot. Bonds7

About 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxyphenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine

9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxyphenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine (PubChem CID 138676812) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxyphenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine.

Molecular Properties

Compound Name9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxyphenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
PubChem CID138676812
Molecular FormulaC28H31FN6O2
Molecular Weight502.59 g/mol
Exact Mass502.25
IUPAC Name9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxyphenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CN5CCC4CC5)cc3OC)c2n1
InChIInChI=1S/C28H31FN6O2/c1-4-37-28-31-17(2)25-27(33-28)35(26(32-25)21-11-22(29)14-30-13-21)15-20-6-5-19(12-24(20)36-3)23-16-34-9-7-18(23)8-10-34/h5-6,11-14,18,23H,4,7-10,15-16H2,1-3H3
InChIKeyQEJWWROQPUJFNO-UHFFFAOYSA-N
XLogP4.60
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxyphenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The IUPAC name of 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxyphenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine (CID 138676812) is 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxyphenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine.
What is the SMILES notation for 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxyphenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The canonical SMILES for 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxyphenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CN5CCC4CC5)cc3OC)c2n1.
What is the InChIKey of 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxyphenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The InChIKey is QEJWWROQPUJFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-4-37-28-31-17(2)25-27(33-28)35(26(32-25)21-11-22(29)14-30-13-21)15-20-6-5-19(12-24(20)36-3)23-16-34-9-7-18(23)8-10-34/h5-6,11-14,18,23H,4,7-10,15-16H2,1-3H3.
What are the key properties of 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxyphenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxyphenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine has a molecular weight of 502.59 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxyphenyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine is sourced from PubChem (CID 138676812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).