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

C31H36FN7O3 — CID 139464167

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

4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (PubChem CID 139464167) has the molecular formula C31H36FN7O3 and a molecular weight of 573.67 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-(quinazolin-4-ylamino)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-(quinazolin-4-ylamino)butanoic acid
• PubChem CID: 139464167
• Molecular Formula: C31H36FN7O3
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.29
• IUPAC Name: 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
• SMILES: O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cncc(F)c1)Nc1ncnc2ccccc12
• InChI: InChI=1S/C31H36FN7O3/c32-23-18-25(20-33-19-23)42-17-16-39(14-4-3-7-24-11-10-22-6-5-13-34-29(22)37-24)15-12-28(31(40)41)38-30-26-8-1-2-9-27(26)35-21-36-30/h1-2,8-11,18-21,28H,3-7,12-17H2,(H,34,37)(H,40,41)(H,35,36,38)
• InChIKey: QJSANTJBXMXHDL-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	4.58
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-(quinazolin-4-ylamino)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-(quinazolin-4-ylamino)butanoic acid (CID 139464167) is 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)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-(quinazolin-4-ylamino)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-(quinazolin-4-ylamino)butanoic acid is O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cncc(F)c1)Nc1ncnc2ccccc12.

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-(quinazolin-4-ylamino)butanoic acid?

The InChIKey is QJSANTJBXMXHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O3/c32-23-18-25(20-33-19-23)42-17-16-39(14-4-3-7-24-11-10-22-6-5-13-34-29(22)37-24)15-12-28(31(40)41)38-30-26-8-1-2-9-27(26)35-21-36-30/h1-2,8-11,18-21,28H,3-7,12-17H2,(H,34,37)(H,40,41)(H,35,36,38).

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-(quinazolin-4-ylamino)butanoic acid?

4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid has a molecular weight of 573.67 g/mol, XLogP of 4.58, 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-(quinazolin-4-ylamino)butanoic acid is sourced from PubChem (CID 139464167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).