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

C26H28FN7O2 — CID 138700864

IUPAC9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(O[C@H]4CN5CCC4CC5)nc3)c2n1
InChIInChI=1S/C26H28FN7O2/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)36-21-15-33-8-6-18(21)7-9-33/h4-5,10-13,18,21H,3,6-9,14-15H2,1-2H3/t21-/m0/s1
InChIKeyKKGMUHBVOHAHPW-NRFANRHFSA-N
MW489.56 g/mol
LogP3.65
Rot. Bonds7

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

9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine (PubChem CID 138700864) has the molecular formula C26H28FN7O2 and a molecular weight of 489.56 g/mol. Its IUPAC name is 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine.

Molecular Properties

Compound Name9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
PubChem CID138700864
Molecular FormulaC26H28FN7O2
Molecular Weight489.56 g/mol
Exact Mass489.23
IUPAC Name9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine
SMILESCCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(O[C@H]4CN5CCC4CC5)nc3)c2n1
InChIInChI=1S/C26H28FN7O2/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)36-21-15-33-8-6-18(21)7-9-33/h4-5,10-13,18,21H,3,6-9,14-15H2,1-2H3/t21-/m0/s1
InChIKeyKKGMUHBVOHAHPW-NRFANRHFSA-N
XLogP3.65
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The IUPAC name of 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine (CID 138700864) is 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine.
What is the SMILES notation for 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The canonical SMILES for 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine is CCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(O[C@H]4CN5CCC4CC5)nc3)c2n1.
What is the InChIKey of 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
The InChIKey is KKGMUHBVOHAHPW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28FN7O2/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)36-21-15-33-8-6-18(21)7-9-33/h4-5,10-13,18,21H,3,6-9,14-15H2,1-2H3/t21-/m0/s1.
What are the key properties of 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine?
9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine has a molecular weight of 489.56 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[6-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-pyridinyl]methyl]-2-ethoxy-8-(5-fluoro-3-pyridinyl)-6-methylpurine is sourced from PubChem (CID 138700864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).