4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid

C29H36FN9O3 — CID 139467918

About 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid

4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid (PubChem CID 139467918) has the molecular formula C29H36FN9O3 and a molecular weight of 577.67 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid
• PubChem CID: 139467918
• Molecular Formula: C29H36FN9O3
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.29
• IUPAC Name: 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid
• SMILES: Cn1ncc2c(NC(CCN(CCCCc3ccc4c(n3)NCCC4)CCOc3cncc(F)c3)C(=O)O)ncnc21
• InChI: InChI=1S/C29H36FN9O3/c1-38-28-24(18-35-38)27(33-19-34-28)37-25(29(40)41)9-12-39(13-14-42-23-15-21(30)16-31-17-23)11-3-2-6-22-8-7-20-5-4-10-32-26(20)36-22/h7-8,15-19,25H,2-6,9-14H2,1H3,(H,32,36)(H,40,41)(H,33,34,37)
• InChIKey: VLJPJMAKGXLQLX-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 143.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid?

The IUPAC name of 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid (CID 139467918) is 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid.

What is the SMILES notation for 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid?

The canonical SMILES for 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid is Cn1ncc2c(NC(CCN(CCCCc3ccc4c(n3)NCCC4)CCOc3cncc(F)c3)C(=O)O)ncnc21.

What is the InChIKey of 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid?

The InChIKey is VLJPJMAKGXLQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN9O3/c1-38-28-24(18-35-38)27(33-19-34-28)37-25(29(40)41)9-12-39(13-14-42-23-15-21(30)16-31-17-23)11-3-2-6-22-8-7-20-5-4-10-32-26(20)36-22/h7-8,15-19,25H,2-6,9-14H2,1H3,(H,32,36)(H,40,41)(H,33,34,37).

What are the key properties of 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid?

4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 577.67 g/mol, XLogP of 3.31, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139467918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).