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

C33H42N8O2 — CID 139467836

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

4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 139467836) has the molecular formula C33H42N8O2 and a molecular weight of 582.75 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid
• PubChem CID: 139467836
• Molecular Formula: C33H42N8O2
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.34
• IUPAC Name: 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid
• SMILES: Cc1cc(C)n(CCN(CCCCc2ccc3c(n2)NCCC3)CCC(Nc2cc(-c3ccccc3)ncn2)C(=O)O)n1
• InChI: InChI=1S/C33H42N8O2/c1-24-21-25(2)41(39-24)20-19-40(17-7-6-12-28-14-13-27-11-8-16-34-32(27)37-28)18-15-29(33(42)43)38-31-22-30(35-23-36-31)26-9-4-3-5-10-26/h3-5,9-10,13-14,21-23,29H,6-8,11-12,15-20H2,1-2H3,(H,34,37)(H,42,43)(H,35,36,38)
• InChIKey: GDWVPZLFSSTJKI-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 121.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	4.99
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-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid?

The IUPAC name of 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid (CID 139467836) is 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid.

What is the SMILES notation for 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid?

The canonical SMILES for 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid is Cc1cc(C)n(CCN(CCCCc2ccc3c(n2)NCCC3)CCC(Nc2cc(-c3ccccc3)ncn2)C(=O)O)n1.

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

The InChIKey is GDWVPZLFSSTJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O2/c1-24-21-25(2)41(39-24)20-19-40(17-7-6-12-28-14-13-27-11-8-16-34-32(27)37-28)18-15-29(33(42)43)38-31-22-30(35-23-36-31)26-9-4-3-5-10-26/h3-5,9-10,13-14,21-23,29H,6-8,11-12,15-20H2,1-2H3,(H,34,37)(H,42,43)(H,35,36,38).

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

4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid has a molecular weight of 582.75 g/mol, XLogP of 4.99, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139467836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).