4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid

C25H37FN6O3 — CID 139464063

About 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid

4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid (PubChem CID 139464063) has the molecular formula C25H37FN6O3 and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid
• PubChem CID: 139464063
• Molecular Formula: C25H37FN6O3
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.29
• IUPAC Name: 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid
• SMILES: COCC(F)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncc(C)cn1)C(=O)O
• InChI: InChI=1S/C25H37FN6O3/c1-18-14-28-25(29-15-18)31-22(24(33)34)10-13-32(16-20(26)17-35-2)12-4-3-7-21-9-8-19-6-5-11-27-23(19)30-21/h8-9,14-15,20,22H,3-7,10-13,16-17H2,1-2H3,(H,27,30)(H,33,34)(H,28,29,31)
• InChIKey: JJUVRVXOTZWUDI-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid?

The IUPAC name of 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid (CID 139464063) is 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid.

What is the SMILES notation for 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid?

The canonical SMILES for 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid is COCC(F)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncc(C)cn1)C(=O)O.

What is the InChIKey of 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid?

The InChIKey is JJUVRVXOTZWUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN6O3/c1-18-14-28-25(29-15-18)31-22(24(33)34)10-13-32(16-20(26)17-35-2)12-4-3-7-21-9-8-19-6-5-11-27-23(19)30-21/h8-9,14-15,20,22H,3-7,10-13,16-17H2,1-2H3,(H,27,30)(H,33,34)(H,28,29,31).

What are the key properties of 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid?

4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid has a molecular weight of 488.61 g/mol, XLogP of 3.10, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid is sourced from PubChem (CID 139464063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).