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

C30H39FN6O3 — CID 139463305

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

4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 139463305) has the molecular formula C30H39FN6O3 and a molecular weight of 550.68 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-[(2-phenylpyrimidin-4-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-[(2-phenylpyrimidin-4-yl)amino]butanoic acid
• PubChem CID: 139463305
• Molecular Formula: C30H39FN6O3
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.31
• IUPAC Name: 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid
• SMILES: COCC(F)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ccnc(-c2ccccc2)n1)C(=O)O
• InChI: InChI=1S/C30H39FN6O3/c1-40-21-24(31)20-37(18-6-5-11-25-13-12-23-10-7-16-32-28(23)34-25)19-15-26(30(38)39)35-27-14-17-33-29(36-27)22-8-3-2-4-9-22/h2-4,8-9,12-14,17,24,26H,5-7,10-11,15-16,18-21H2,1H3,(H,32,34)(H,38,39)(H,33,35,36)
• InChIKey: ZDAUIBRGNKJFHQ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	4.46
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-[(2-phenylpyrimidin-4-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-[(2-phenylpyrimidin-4-yl)amino]butanoic acid (CID 139463305) is 4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-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-[(2-phenylpyrimidin-4-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-[(2-phenylpyrimidin-4-yl)amino]butanoic acid is COCC(F)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ccnc(-c2ccccc2)n1)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-[(2-phenylpyrimidin-4-yl)amino]butanoic acid?

The InChIKey is ZDAUIBRGNKJFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6O3/c1-40-21-24(31)20-37(18-6-5-11-25-13-12-23-10-7-16-32-28(23)34-25)19-15-26(30(38)39)35-27-14-17-33-29(36-27)22-8-3-2-4-9-22/h2-4,8-9,12-14,17,24,26H,5-7,10-11,15-16,18-21H2,1H3,(H,32,34)(H,38,39)(H,33,35,36).

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-[(2-phenylpyrimidin-4-yl)amino]butanoic acid?

4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid has a molecular weight of 550.68 g/mol, XLogP of 4.46, 16 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-[(2-phenylpyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139463305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).