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

C30H33FN6O2 — CID 164539537

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

8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-(hydroxymethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (PubChem CID 164539537) 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-(hydroxymethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile.

Molecular Properties

• Compound Name: 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-(hydroxymethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
• PubChem CID: 164539537
• Molecular Formula: C30H33FN6O2
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.26
• IUPAC Name: 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-(hydroxymethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile
• SMILES: CN(c1c(C#N)c(=O)n(C)c2ccc(C#N)nc12)C1CCC(N(CC2CCC2)c2ccc(F)cc2CO)CC1
• InChI: InChI=1S/C30H33FN6O2/c1-35(29-25(16-33)30(39)36(2)27-13-7-22(15-32)34-28(27)29)23-8-10-24(11-9-23)37(17-19-4-3-5-19)26-12-6-21(31)14-20(26)18-38/h6-7,12-14,19,23-24,38H,3-5,8-11,17-18H2,1-2H3
• InChIKey: VXAVFZNUTIDIPF-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 109.18 Ų
• H-Bond Donors: 1
• 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	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-(hydroxymethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile (CID 164539537) is 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-(hydroxymethyl)anilino]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-(hydroxymethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile?

The canonical SMILES for 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-(hydroxymethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is CN(c1c(C#N)c(=O)n(C)c2ccc(C#N)nc12)C1CCC(N(CC2CCC2)c2ccc(F)cc2CO)CC1.

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

The InChIKey is VXAVFZNUTIDIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O2/c1-35(29-25(16-33)30(39)36(2)27-13-7-22(15-32)34-28(27)29)23-8-10-24(11-9-23)37(17-19-4-3-5-19)26-12-6-21(31)14-20(26)18-38/h6-7,12-14,19,23-24,38H,3-5,8-11,17-18H2,1-2H3.

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

8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-(hydroxymethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile has a molecular weight of 528.63 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[N-(cyclobutylmethyl)-4-fluoro-2-(hydroxymethyl)anilino]cyclohexyl]-methylamino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile is sourced from PubChem (CID 164539537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).