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

C29H36F2N6O3 — CID 139463453

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

4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid (PubChem CID 139463453) has the molecular formula C29H36F2N6O3 and a molecular weight of 554.64 g/mol. Its IUPAC name is 4-[2-(3,5-difluorophenoxy)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-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid
• PubChem CID: 139463453
• Molecular Formula: C29H36F2N6O3
• Molecular Weight: 554.64 g/mol
• Exact Mass: 554.28
• IUPAC Name: 4-[2-(3,5-difluorophenoxy)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)CCOc2cc(F)cc(F)c2)C(=O)O)nc1
• InChI: InChI=1S/C29H36F2N6O3/c1-20-18-33-29(34-19-20)36-26(28(38)39)9-12-37(13-14-40-25-16-22(30)15-23(31)17-25)11-3-2-6-24-8-7-21-5-4-10-32-27(21)35-24/h7-8,15-19,26H,2-6,9-14H2,1H3,(H,32,35)(H,38,39)(H,33,34,36)
• InChIKey: MGHJLOAWQSLSSG-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.64
LogP ≤ 5	4.48
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-(3,5-difluorophenoxy)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-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-methylpyrimidin-2-yl)amino]butanoic acid (CID 139463453) is 4-[2-(3,5-difluorophenoxy)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-(3,5-difluorophenoxy)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-(3,5-difluorophenoxy)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)CCOc2cc(F)cc(F)c2)C(=O)O)nc1.

What is the InChIKey of 4-[2-(3,5-difluorophenoxy)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 MGHJLOAWQSLSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O3/c1-20-18-33-29(34-19-20)36-26(28(38)39)9-12-37(13-14-40-25-16-22(30)15-23(31)17-25)11-3-2-6-24-8-7-21-5-4-10-32-27(21)35-24/h7-8,15-19,26H,2-6,9-14H2,1H3,(H,32,35)(H,38,39)(H,33,34,36).

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

4-[2-(3,5-difluorophenoxy)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 554.64 g/mol, XLogP of 4.48, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,5-difluorophenoxy)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 139463453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).