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

C30H33FN6O2 — CID 164539677

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

8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 164539677) has the molecular formula C30H33FN6O2 and a molecular weight of 528.63 g/mol. Its IUPAC name is 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

• Compound Name: 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
• PubChem CID: 164539677
• Molecular Formula: C30H33FN6O2
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.26
• IUPAC Name: 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
• SMILES: COc1cc(F)ccc1N(CC1CCC1)C1CCC(N(C)c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CC1
• InChI: InChI=1S/C30H33FN6O2/c1-35(29-24(17-33)30(38)36(2)26-14-8-21(16-32)34-28(26)29)22-9-11-23(12-10-22)37(18-19-5-4-6-19)25-13-7-20(31)15-27(25)39-3/h7-8,13-15,19,22-23H,4-6,9-12,18H2,1-3H3
• InChIKey: HUQAPKRZZPIPTA-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 98.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 164539677) is 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

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

The canonical SMILES for 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is COc1cc(F)ccc1N(CC1CCC1)C1CCC(N(C)c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CC1.

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

The InChIKey is HUQAPKRZZPIPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O2/c1-35(29-24(17-33)30(38)36(2)26-14-8-21(16-32)34-28(26)29)22-9-11-23(12-10-22)37(18-19-5-4-6-19)25-13-7-20(31)15-27(25)39-3/h7-8,13-15,19,22-23H,4-6,9-12,18H2,1-3H3.

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

8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 528.63 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-methoxyanilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 164539677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).