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

C25H34FN7O3 — CID 139463473

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

2-[(5-cyanopyrimidin-2-yl)amino]-4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463473) has the molecular formula C25H34FN7O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[(5-cyanopyrimidin-2-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-[(5-cyanopyrimidin-2-yl)amino]-4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 139463473
• Molecular Formula: C25H34FN7O3
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.27
• IUPAC Name: 2-[(5-cyanopyrimidin-2-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(Nc1ncc(C#N)cn1)C(=O)O
• InChI: InChI=1S/C25H34FN7O3/c1-36-17-20(26)16-33(11-3-2-6-21-8-7-19-5-4-10-28-23(19)31-21)12-9-22(24(34)35)32-25-29-14-18(13-27)15-30-25/h7-8,14-15,20,22H,2-6,9-12,16-17H2,1H3,(H,28,31)(H,34,35)(H,29,30,32)
• InChIKey: UIUXPBJXTNSKSS-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 136.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	2.67
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 2-[(5-cyanopyrimidin-2-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-[(5-cyanopyrimidin-2-yl)amino]-4-[(2-fluoro-3-methoxypropyl)-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463473) is 2-[(5-cyanopyrimidin-2-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-[(5-cyanopyrimidin-2-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-[(5-cyanopyrimidin-2-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(Nc1ncc(C#N)cn1)C(=O)O.

What is the InChIKey of 2-[(5-cyanopyrimidin-2-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 UIUXPBJXTNSKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN7O3/c1-36-17-20(26)16-33(11-3-2-6-21-8-7-19-5-4-10-28-23(19)31-21)12-9-22(24(34)35)32-25-29-14-18(13-27)15-30-25/h7-8,14-15,20,22H,2-6,9-12,16-17H2,1H3,(H,28,31)(H,34,35)(H,29,30,32).

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

2-[(5-cyanopyrimidin-2-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 499.59 g/mol, XLogP of 2.67, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-cyanopyrimidin-2-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 139463473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).