9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine

C27H24FN7 — CID 158926946

About 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine

9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine (PubChem CID 158926946) has the molecular formula C27H24FN7 and a molecular weight of 465.54 g/mol. Its IUPAC name is 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine.

Molecular Properties

• Compound Name: 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
• PubChem CID: 158926946
• Molecular Formula: C27H24FN7
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.21
• IUPAC Name: 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine
• SMILES: [C-]#[N+]c1cc(C2=CN3CCC2CC3)ccc1Cn1c(-c2cncc(F)c2)nc2c(C)nc(C)nc21
• InChI: InChI=1S/C27H24FN7/c1-16-25-27(32-17(2)31-16)35(26(33-25)21-10-22(28)13-30-12-21)14-20-5-4-19(11-24(20)29-3)23-15-34-8-6-18(23)7-9-34/h4-5,10-13,15,18H,6-9,14H2,1-2H3
• InChIKey: JIOJJGRCMUFGDG-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 64.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine?

The IUPAC name of 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine (CID 158926946) is 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine.

What is the SMILES notation for 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine?

The canonical SMILES for 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine is [C-]#[N+]c1cc(C2=CN3CCC2CC3)ccc1Cn1c(-c2cncc(F)c2)nc2c(C)nc(C)nc21.

What is the InChIKey of 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine?

The InChIKey is JIOJJGRCMUFGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7/c1-16-25-27(32-17(2)31-16)35(26(33-25)21-10-22(28)13-30-12-21)14-20-5-4-19(11-24(20)29-3)23-15-34-8-6-18(23)7-9-34/h4-5,10-13,15,18H,6-9,14H2,1-2H3.

What are the key properties of 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine?

9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine has a molecular weight of 465.54 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[4-(1-azabicyclo[2.2.2]oct-2-en-3-yl)-2-isocyanophenyl]methyl]-8-(5-fluoro-3-pyridinyl)-2,6-dimethylpurine is sourced from PubChem (CID 158926946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).