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

C27H30FN7O — CID 138701052

IUPAC9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnc(C4CN5CCC4CC5)cc3C)c2n1
InChIInChI=1S/C27H30FN7O/c1-4-36-27-31-17(3)24-26(33-27)35(25(32-24)19-10-21(28)13-29-11-19)14-20-12-30-23(9-16(20)2)22-15-34-7-5-18(22)6-8-34/h9-13,18,22H,4-8,14-15H2,1-3H3
InChIKeyQCVIVYQDADUBCJ-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.30
Rot. Bonds6

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

9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine (PubChem CID 138701052) has the molecular formula C27H30FN7O and a molecular weight of 487.58 g/mol. Its IUPAC name is 9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine.

Molecular Properties

Compound Name9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
PubChem CID138701052
Molecular FormulaC27H30FN7O
Molecular Weight487.58 g/mol
Exact Mass487.25
IUPAC Name9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnc(C4CN5CCC4CC5)cc3C)c2n1
InChIInChI=1S/C27H30FN7O/c1-4-36-27-31-17(3)24-26(33-27)35(25(32-24)19-10-21(28)13-29-11-19)14-20-12-30-23(9-16(20)2)22-15-34-7-5-18(22)6-8-34/h9-13,18,22H,4-8,14-15H2,1-3H3
InChIKeyQCVIVYQDADUBCJ-UHFFFAOYSA-N
XLogP4.30
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The IUPAC name of 9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine (CID 138701052) is 9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-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]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The canonical SMILES for 9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3cnc(C4CN5CCC4CC5)cc3C)c2n1.
What is the InChIKey of 9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The InChIKey is QCVIVYQDADUBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O/c1-4-36-27-31-17(3)24-26(33-27)35(25(32-24)19-10-21(28)13-29-11-19)14-20-12-30-23(9-16(20)2)22-15-34-7-5-18(22)6-8-34/h9-13,18,22H,4-8,14-15H2,1-3H3.
What are the key properties of 9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine has a molecular weight of 487.58 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[6-(1-azabicyclo[2.2.2]octan-3-yl)-4-methyl-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine is sourced from PubChem (CID 138701052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).