4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)pyrimidin-2-yl]ethyl]naphthalen-2-yl]ethyl]benzonitrile

C29H28FN3O — CID 139874349

About 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)pyrimidin-2-yl]ethyl]naphthalen-2-yl]ethyl]benzonitrile

4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)pyrimidin-2-yl]ethyl]naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139874349) has the molecular formula C29H28FN3O and a molecular weight of 453.56 g/mol. Its IUPAC name is 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)pyrimidin-2-yl]ethyl]naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)pyrimidin-2-yl]ethyl]naphthalen-2-yl]ethyl]benzonitrile
• PubChem CID: 139874349
• Molecular Formula: C29H28FN3O
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.22
• IUPAC Name: 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)pyrimidin-2-yl]ethyl]naphthalen-2-yl]ethyl]benzonitrile
• SMILES: COCCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)nc1
• InChI: InChI=1S/C29H28FN3O/c1-34-16-2-3-24-19-32-28(33-20-24)15-10-22-9-14-27-26(17-22)13-12-25(29(27)30)11-8-21-4-6-23(18-31)7-5-21/h4-7,9,12-14,17,19-20H,2-3,8,10-11,15-16H2,1H3
• InChIKey: JMYKAZPHPFTEPF-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 58.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)pyrimidin-2-yl]ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The IUPAC name of 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)pyrimidin-2-yl]ethyl]naphthalen-2-yl]ethyl]benzonitrile (CID 139874349) is 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)pyrimidin-2-yl]ethyl]naphthalen-2-yl]ethyl]benzonitrile.

What is the SMILES notation for 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)pyrimidin-2-yl]ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The canonical SMILES for 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)pyrimidin-2-yl]ethyl]naphthalen-2-yl]ethyl]benzonitrile is COCCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)nc1.

What is the InChIKey of 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)pyrimidin-2-yl]ethyl]naphthalen-2-yl]ethyl]benzonitrile?

The InChIKey is JMYKAZPHPFTEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O/c1-34-16-2-3-24-19-32-28(33-20-24)15-10-22-9-14-27-26(17-22)13-12-25(29(27)30)11-8-21-4-6-23(18-31)7-5-21/h4-7,9,12-14,17,19-20H,2-3,8,10-11,15-16H2,1H3.

What are the key properties of 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)pyrimidin-2-yl]ethyl]naphthalen-2-yl]ethyl]benzonitrile?

4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)pyrimidin-2-yl]ethyl]naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 453.56 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-fluoro-6-[2-[5-(3-methoxypropyl)pyrimidin-2-yl]ethyl]naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139874349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).