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

C24H34BrN7O3 — CID 139463900

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

4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-bromopyrimidin-2-yl)amino]butanoic acid (PubChem CID 139463900) has the molecular formula C24H34BrN7O3 and a molecular weight of 548.49 g/mol. Its IUPAC name is 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-bromopyrimidin-2-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-bromopyrimidin-2-yl)amino]butanoic acid
• PubChem CID: 139463900
• Molecular Formula: C24H34BrN7O3
• Molecular Weight: 548.49 g/mol
• Exact Mass: 547.19
• IUPAC Name: 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-bromopyrimidin-2-yl)amino]butanoic acid
• SMILES: CC(=O)NCCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncc(Br)cn1)C(=O)O
• InChI: InChI=1S/C24H34BrN7O3/c1-17(33)26-11-14-32(13-9-21(23(34)35)31-24-28-15-19(25)16-29-24)12-3-2-6-20-8-7-18-5-4-10-27-22(18)30-20/h7-8,15-16,21H,2-6,9-14H2,1H3,(H,26,33)(H,27,30)(H,34,35)(H,28,29,31)
• InChIKey: HNNJMTCUTMFYHQ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 132.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.49
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
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-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-bromopyrimidin-2-yl)amino]butanoic acid?

The IUPAC name of 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-bromopyrimidin-2-yl)amino]butanoic acid (CID 139463900) is 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-bromopyrimidin-2-yl)amino]butanoic acid.

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

The canonical SMILES for 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-bromopyrimidin-2-yl)amino]butanoic acid is CC(=O)NCCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncc(Br)cn1)C(=O)O.

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

The InChIKey is HNNJMTCUTMFYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrN7O3/c1-17(33)26-11-14-32(13-9-21(23(34)35)31-24-28-15-19(25)16-29-24)12-3-2-6-20-8-7-18-5-4-10-27-22(18)30-20/h7-8,15-16,21H,2-6,9-14H2,1H3,(H,26,33)(H,27,30)(H,34,35)(H,28,29,31).

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

4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-bromopyrimidin-2-yl)amino]butanoic acid has a molecular weight of 548.49 g/mol, XLogP of 2.71, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-acetamidoethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-bromopyrimidin-2-yl)amino]butanoic acid is sourced from PubChem (CID 139463900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).