4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid

C28H35F3N6O3 — CID 139464087

About 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid

4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid (PubChem CID 139464087) has the molecular formula C28H35F3N6O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
• PubChem CID: 139464087
• Molecular Formula: C28H35F3N6O3
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.27
• IUPAC Name: 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid
• SMILES: COCCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O
• InChI: InChI=1S/C28H35F3N6O3/c1-40-18-17-37(15-5-4-8-20-12-11-19-7-6-14-32-24(19)33-20)16-13-23(26(38)39)34-25-21-9-2-3-10-22(21)35-27(36-25)28(29,30)31/h2-3,9-12,23H,4-8,13-18H2,1H3,(H,32,33)(H,38,39)(H,34,35,36)
• InChIKey: OOPWGIOHLDTPLQ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.62
LogP ≤ 5	4.63
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-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?

The IUPAC name of 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid (CID 139464087) is 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid.

What is the SMILES notation for 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?

The canonical SMILES for 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid is COCCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O.

What is the InChIKey of 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?

The InChIKey is OOPWGIOHLDTPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N6O3/c1-40-18-17-37(15-5-4-8-20-12-11-19-7-6-14-32-24(19)33-20)16-13-23(26(38)39)34-25-21-9-2-3-10-22(21)35-27(36-25)28(29,30)31/h2-3,9-12,23H,4-8,13-18H2,1H3,(H,32,33)(H,38,39)(H,34,35,36).

What are the key properties of 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid?

4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid has a molecular weight of 560.62 g/mol, XLogP of 4.63, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]butanoic acid is sourced from PubChem (CID 139464087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).