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

C26H26F2N6O — CID 138676827

IUPAC9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CN5CCC4CC5)c(F)c3)c2n1
InChIInChI=1S/C26H26F2N6O/c1-15-23-25(32-26(30-15)35-2)34(24(31-23)18-10-19(27)12-29-11-18)13-16-3-4-20(22(28)9-16)21-14-33-7-5-17(21)6-8-33/h3-4,9-12,17,21H,5-8,13-14H2,1-2H3
InChIKeyTWDUHJXZAWTUIM-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.34
Rot. Bonds5

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

9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine (PubChem CID 138676827) has the molecular formula C26H26F2N6O and a molecular weight of 476.53 g/mol. Its IUPAC name is 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine.

Molecular Properties

Compound Name9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
PubChem CID138676827
Molecular FormulaC26H26F2N6O
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine
SMILESCOc1nc(C)c2nc(-c3cncc(F)c3)n(Cc3ccc(C4CN5CCC4CC5)c(F)c3)c2n1
InChIInChI=1S/C26H26F2N6O/c1-15-23-25(32-26(30-15)35-2)34(24(31-23)18-10-19(27)12-29-11-18)13-16-3-4-20(22(28)9-16)21-14-33-7-5-17(21)6-8-33/h3-4,9-12,17,21H,5-8,13-14H2,1-2H3
InChIKeyTWDUHJXZAWTUIM-UHFFFAOYSA-N
XLogP4.34
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The IUPAC name of 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine (CID 138676827) is 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine.
What is the SMILES notation for 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The canonical SMILES for 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine is COc1nc(C)c2nc(-c3cncc(F)c3)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]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
The InChIKey is TWDUHJXZAWTUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O/c1-15-23-25(32-26(30-15)35-2)34(24(31-23)18-10-19(27)12-29-11-18)13-16-3-4-20(22(28)9-16)21-14-33-7-5-17(21)6-8-33/h3-4,9-12,17,21H,5-8,13-14H2,1-2H3.
What are the key properties of 9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine?
9-[[4-(1-azabicyclo[2.2.2]octan-3-yl)-3-fluorophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine has a molecular weight of 476.53 g/mol, XLogP of 4.34, 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]-8-(5-fluoro-3-pyridinyl)-2-methoxy-6-methylpurine is sourced from PubChem (CID 138676827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).