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

C34H41N7O3 — CID 139467576

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

4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 139467576) has the molecular formula C34H41N7O3 and a molecular weight of 595.75 g/mol. Its IUPAC name is 4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[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-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid
• PubChem CID: 139467576
• Molecular Formula: C34H41N7O3
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.33
• IUPAC Name: 4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid
• SMILES: Cc1ccc(OCCN(CCCCc2ccc3c(n2)NCCC3)CCC(Nc2ccnc(-c3ccccc3)n2)C(=O)O)cn1
• InChI: InChI=1S/C34H41N7O3/c1-25-12-15-29(24-37-25)44-23-22-41(20-6-5-11-28-14-13-27-10-7-18-35-32(27)38-28)21-17-30(34(42)43)39-31-16-19-36-33(40-31)26-8-3-2-4-9-26/h2-4,8-9,12-16,19,24,30H,5-7,10-11,17-18,20-23H2,1H3,(H,35,38)(H,42,43)(H,36,39,40)
• InChIKey: ZBVYCLCHTKBYKV-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	5.26
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-[(6-methyl-3-pyridinyl)oxy]ethyl-[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-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid (CID 139467576) is 4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[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-[(6-methyl-3-pyridinyl)oxy]ethyl-[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-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid is Cc1ccc(OCCN(CCCCc2ccc3c(n2)NCCC3)CCC(Nc2ccnc(-c3ccccc3)n2)C(=O)O)cn1.

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

The InChIKey is ZBVYCLCHTKBYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O3/c1-25-12-15-29(24-37-25)44-23-22-41(20-6-5-11-28-14-13-27-10-7-18-35-32(27)38-28)21-17-30(34(42)43)39-31-16-19-36-33(40-31)26-8-3-2-4-9-26/h2-4,8-9,12-16,19,24,30H,5-7,10-11,17-18,20-23H2,1H3,(H,35,38)(H,42,43)(H,36,39,40).

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

4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[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 595.75 g/mol, XLogP of 5.26, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[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 139467576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).