9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine

C26H27FN6O — CID 138701057

IUPAC9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
SMILESCOc1nc(C)c2nc(-c3cccnc3)n(Cc3ccc(C4CN5CCC4CC5)c(F)c3)c2n1
InChIInChI=1S/C26H27FN6O/c1-16-23-25(31-26(29-16)34-2)33(24(30-23)19-4-3-9-28-13-19)14-17-5-6-20(22(27)12-17)21-15-32-10-7-18(21)8-11-32/h3-6,9,12-13,18,21H,7-8,10-11,14-15H2,1-2H3
InChIKeyIRGKKVRUSRROCF-UHFFFAOYSA-N
MW458.54 g/mol
LogP4.20
Rot. Bonds5

About 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine

9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine (PubChem CID 138701057) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine.

Molecular Properties

Compound Name9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
PubChem CID138701057
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine
SMILESCOc1nc(C)c2nc(-c3cccnc3)n(Cc3ccc(C4CN5CCC4CC5)c(F)c3)c2n1
InChIInChI=1S/C26H27FN6O/c1-16-23-25(31-26(29-16)34-2)33(24(30-23)19-4-3-9-28-13-19)14-17-5-6-20(22(27)12-17)21-15-32-10-7-18(21)8-11-32/h3-6,9,12-13,18,21H,7-8,10-11,14-15H2,1-2H3
InChIKeyIRGKKVRUSRROCF-UHFFFAOYSA-N
XLogP4.20
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
The IUPAC name of 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine (CID 138701057) is 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine.
What is the SMILES notation for 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
The canonical SMILES for 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine is COc1nc(C)c2nc(-c3cccnc3)n(Cc3ccc(C4CN5CCC4CC5)c(F)c3)c2n1.
What is the InChIKey of 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
The InChIKey is IRGKKVRUSRROCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-16-23-25(31-26(29-16)34-2)33(24(30-23)19-4-3-9-28-13-19)14-17-5-6-20(22(27)12-17)21-15-32-10-7-18(21)8-11-32/h3-6,9,12-13,18,21H,7-8,10-11,14-15H2,1-2H3.
What are the key properties of 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine?
9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine has a molecular weight of 458.54 g/mol, XLogP of 4.20, 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]octan-3-yl)-3-fluorophenyl]methyl]-2-methoxy-6-methyl-8-pyridin-3-ylpurine is sourced from PubChem (CID 138701057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).