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

C23H32BrN7O3 — CID 175214871

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

4-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-bromopyrimidin-2-yl)amino]butanoic acid (PubChem CID 175214871) has the molecular formula C23H32BrN7O3 and a molecular weight of 534.46 g/mol. Its IUPAC name is 4-[acetamidomethyl-[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-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-bromopyrimidin-2-yl)amino]butanoic acid
• PubChem CID: 175214871
• Molecular Formula: C23H32BrN7O3
• Molecular Weight: 534.46 g/mol
• Exact Mass: 533.17
• IUPAC Name: 4-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-bromopyrimidin-2-yl)amino]butanoic acid
• SMILES: CC(=O)NCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncc(Br)cn1)C(=O)O
• InChI: InChI=1S/C23H32BrN7O3/c1-16(32)28-15-31(12-9-20(22(33)34)30-23-26-13-18(24)14-27-23)11-3-2-6-19-8-7-17-5-4-10-25-21(17)29-19/h7-8,13-14,20H,2-6,9-12,15H2,1H3,(H,25,29)(H,28,32)(H,33,34)(H,26,27,30)
• InChIKey: GYKNYMFJCSNBMV-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 132.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.46
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[acetamidomethyl-[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-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-bromopyrimidin-2-yl)amino]butanoic acid (CID 175214871) is 4-[acetamidomethyl-[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-[acetamidomethyl-[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-[acetamidomethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-bromopyrimidin-2-yl)amino]butanoic acid is CC(=O)NCN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1ncc(Br)cn1)C(=O)O.

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

The InChIKey is GYKNYMFJCSNBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrN7O3/c1-16(32)28-15-31(12-9-20(22(33)34)30-23-26-13-18(24)14-27-23)11-3-2-6-19-8-7-17-5-4-10-25-21(17)29-19/h7-8,13-14,20H,2-6,9-12,15H2,1H3,(H,25,29)(H,28,32)(H,33,34)(H,26,27,30).

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

4-[acetamidomethyl-[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 534.46 g/mol, XLogP of 2.67, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[acetamidomethyl-[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 175214871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).