2-[(6-chloropyrimidin-4-yl)amino]-4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C24H34ClFN6O3 — CID 139463547

About 2-[(6-chloropyrimidin-4-yl)amino]-4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

2-[(6-chloropyrimidin-4-yl)amino]-4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463547) has the molecular formula C24H34ClFN6O3 and a molecular weight of 509.03 g/mol. Its IUPAC name is 2-[(6-chloropyrimidin-4-yl)amino]-4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 2-[(6-chloropyrimidin-4-yl)amino]-4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 139463547
• Molecular Formula: C24H34ClFN6O3
• Molecular Weight: 509.03 g/mol
• Exact Mass: 508.24
• IUPAC Name: 2-[(6-chloropyrimidin-4-yl)amino]-4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: COCC(F)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1cc(Cl)ncn1)C(=O)O
• InChI: InChI=1S/C24H34ClFN6O3/c1-35-15-18(26)14-32(12-9-20(24(33)34)31-22-13-21(25)28-16-29-22)11-3-2-6-19-8-7-17-5-4-10-27-23(17)30-19/h7-8,13,16,18,20H,2-6,9-12,14-15H2,1H3,(H,27,30)(H,33,34)(H,28,29,31)
• InChIKey: DBNGCKIFVVOWQP-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.03
LogP ≤ 5	3.45
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 2-[(6-chloropyrimidin-4-yl)amino]-4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The IUPAC name of 2-[(6-chloropyrimidin-4-yl)amino]-4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463547) is 2-[(6-chloropyrimidin-4-yl)amino]-4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

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

The canonical SMILES for 2-[(6-chloropyrimidin-4-yl)amino]-4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is COCC(F)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1cc(Cl)ncn1)C(=O)O.

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

The InChIKey is DBNGCKIFVVOWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClFN6O3/c1-35-15-18(26)14-32(12-9-20(24(33)34)31-22-13-21(25)28-16-29-22)11-3-2-6-19-8-7-17-5-4-10-27-23(17)30-19/h7-8,13,16,18,20H,2-6,9-12,14-15H2,1H3,(H,27,30)(H,33,34)(H,28,29,31).

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

2-[(6-chloropyrimidin-4-yl)amino]-4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 509.03 g/mol, XLogP of 3.45, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloropyrimidin-4-yl)amino]-4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).