5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile

C29H26FN7O2 — CID 166713790

About 5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile

5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile (PubChem CID 166713790) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile
• PubChem CID: 166713790
• Molecular Formula: C29H26FN7O2
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.21
• IUPAC Name: 5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile
• SMILES: COc1nc(C)c2nc(-c3cncc(C#N)c3)n(Cc3ccc(OC45C=C4CC4CCC(C5)N4)cc3F)c2n1
• InChI: InChI=1S/C29H26FN7O2/c1-16-25-27(36-28(33-16)38-2)37(26(35-25)19-7-17(12-31)13-32-14-19)15-18-3-6-23(9-24(18)30)39-29-10-20(29)8-21-4-5-22(11-29)34-21/h3,6-7,9-10,13-14,21-22,34H,4-5,8,11,15H2,1-2H3
• InChIKey: BVDAFMQGZPXJRE-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 110.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile (CID 166713790) is 5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile is COc1nc(C)c2nc(-c3cncc(C#N)c3)n(Cc3ccc(OC45C=C4CC4CCC(C5)N4)cc3F)c2n1.

What is the InChIKey of 5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile?

The InChIKey is BVDAFMQGZPXJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2/c1-16-25-27(36-28(33-16)38-2)37(26(35-25)19-7-17(12-31)13-32-14-19)15-18-3-6-23(9-24(18)30)39-29-10-20(29)8-21-4-5-22(11-29)34-21/h3,6-7,9-10,13-14,21-22,34H,4-5,8,11,15H2,1-2H3.

What are the key properties of 5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile?

5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile has a molecular weight of 523.57 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[[4-(10-azatricyclo[5.2.1.03,5]dec-4-en-3-yloxy)-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 166713790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).