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

C28H36FN7O3 — CID 139467231

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

4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid (PubChem CID 139467231) has the molecular formula C28H36FN7O3 and a molecular weight of 537.64 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[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-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid
• PubChem CID: 139467231
• Molecular Formula: C28H36FN7O3
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.29
• IUPAC Name: 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid
• SMILES: Cc1cnc(NC(CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2cncc(F)c2)C(=O)O)nc1
• InChI: InChI=1S/C28H36FN7O3/c1-20-16-32-28(33-17-20)35-25(27(37)38)9-12-36(13-14-39-24-15-22(29)18-30-19-24)11-3-2-6-23-8-7-21-5-4-10-31-26(21)34-23/h7-8,15-19,25H,2-6,9-14H2,1H3,(H,31,34)(H,37,38)(H,32,33,35)
• InChIKey: ZCOVRTLHNLRRHA-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[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-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid (CID 139467231) is 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[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-[(5-fluoro-3-pyridinyl)oxy]ethyl-[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-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid is Cc1cnc(NC(CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2cncc(F)c2)C(=O)O)nc1.

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

The InChIKey is ZCOVRTLHNLRRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O3/c1-20-16-32-28(33-17-20)35-25(27(37)38)9-12-36(13-14-39-24-15-22(29)18-30-19-24)11-3-2-6-23-8-7-21-5-4-10-31-26(21)34-23/h7-8,15-19,25H,2-6,9-14H2,1H3,(H,31,34)(H,37,38)(H,32,33,35).

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

4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[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 537.64 g/mol, XLogP of 3.73, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[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 139467231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).