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

C27H28FN7O2 — CID 138701054

IUPAC9-[[6-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-4-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnc(C4=CN5CCC4CC5)cc3OC)c2n1
InChIInChI=1S/C27H28FN7O2/c1-4-37-27-31-16(2)24-26(33-27)35(25(32-24)18-9-20(28)13-29-11-18)14-19-12-30-22(10-23(19)36-3)21-15-34-7-5-17(21)6-8-34/h9-13,15,17H,4-8,14H2,1-3H3
InChIKeyUSXLQNVKCKLDQY-UHFFFAOYSA-N
MW501.57 g/mol
LogP4.25
Rot. Bonds7

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

9-[[6-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-4-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine (PubChem CID 138701054) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is 9-[[6-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-4-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine.

Molecular Properties

Compound Name9-[[6-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-4-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
PubChem CID138701054
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Name9-[[6-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-4-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnc(C4=CN5CCC4CC5)cc3OC)c2n1
InChIInChI=1S/C27H28FN7O2/c1-4-37-27-31-16(2)24-26(33-27)35(25(32-24)18-9-20(28)13-29-11-18)14-19-12-30-22(10-23(19)36-3)21-15-34-7-5-17(21)6-8-34/h9-13,15,17H,4-8,14H2,1-3H3
InChIKeyUSXLQNVKCKLDQY-UHFFFAOYSA-N
XLogP4.25
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 9-[[6-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-4-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The IUPAC name of 9-[[6-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-4-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine (CID 138701054) is 9-[[6-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-4-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine.
What is the SMILES notation for 9-[[6-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-4-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The canonical SMILES for 9-[[6-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-4-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnc(C4=CN5CCC4CC5)cc3OC)c2n1.
What is the InChIKey of 9-[[6-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-4-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The InChIKey is USXLQNVKCKLDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-4-37-27-31-16(2)24-26(33-27)35(25(32-24)18-9-20(28)13-29-11-18)14-19-12-30-22(10-23(19)36-3)21-15-34-7-5-17(21)6-8-34/h9-13,15,17H,4-8,14H2,1-3H3.
What are the key properties of 9-[[6-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-4-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
9-[[6-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-4-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine has a molecular weight of 501.57 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[6-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-4-methoxy-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine is sourced from PubChem (CID 138701054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).