8-[[4-[cyclobutylmethyl-(6-fluoro-4-methyl-3-pyridinyl)amino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

C29H32FN7O — CID 164539874

About 8-[[4-[cyclobutylmethyl-(6-fluoro-4-methyl-3-pyridinyl)amino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile

8-[[4-[cyclobutylmethyl-(6-fluoro-4-methyl-3-pyridinyl)amino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 164539874) has the molecular formula C29H32FN7O and a molecular weight of 513.62 g/mol. Its IUPAC name is 8-[[4-[cyclobutylmethyl-(6-fluoro-4-methyl-3-pyridinyl)amino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

• Compound Name: 8-[[4-[cyclobutylmethyl-(6-fluoro-4-methyl-3-pyridinyl)amino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
• PubChem CID: 164539874
• Molecular Formula: C29H32FN7O
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.27
• IUPAC Name: 8-[[4-[cyclobutylmethyl-(6-fluoro-4-methyl-3-pyridinyl)amino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
• SMILES: Cc1cc(F)ncc1N(CC1CCC1)C1CCC(N(C)c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CC1
• InChI: InChI=1S/C29H32FN7O/c1-18-13-26(30)33-16-25(18)37(17-19-5-4-6-19)22-10-8-21(9-11-22)35(2)28-23(15-32)29(38)36(3)24-12-7-20(14-31)34-27(24)28/h7,12-13,16,19,21-22H,4-6,8-11,17H2,1-3H3
• InChIKey: SXACWNIOPXWOKZ-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 101.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[cyclobutylmethyl-(6-fluoro-4-methyl-3-pyridinyl)amino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The IUPAC name of 8-[[4-[cyclobutylmethyl-(6-fluoro-4-methyl-3-pyridinyl)amino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 164539874) is 8-[[4-[cyclobutylmethyl-(6-fluoro-4-methyl-3-pyridinyl)amino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

What is the SMILES notation for 8-[[4-[cyclobutylmethyl-(6-fluoro-4-methyl-3-pyridinyl)amino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The canonical SMILES for 8-[[4-[cyclobutylmethyl-(6-fluoro-4-methyl-3-pyridinyl)amino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is Cc1cc(F)ncc1N(CC1CCC1)C1CCC(N(C)c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CC1.

What is the InChIKey of 8-[[4-[cyclobutylmethyl-(6-fluoro-4-methyl-3-pyridinyl)amino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The InChIKey is SXACWNIOPXWOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O/c1-18-13-26(30)33-16-25(18)37(17-19-5-4-6-19)22-10-8-21(9-11-22)35(2)28-23(15-32)29(38)36(3)24-12-7-20(14-31)34-27(24)28/h7,12-13,16,19,21-22H,4-6,8-11,17H2,1-3H3.

What are the key properties of 8-[[4-[cyclobutylmethyl-(6-fluoro-4-methyl-3-pyridinyl)amino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

8-[[4-[cyclobutylmethyl-(6-fluoro-4-methyl-3-pyridinyl)amino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 513.62 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[cyclobutylmethyl-(6-fluoro-4-methyl-3-pyridinyl)amino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 164539874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).