5-[2-[4-[[3-(cyanomethyl)-5-fluorophenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

C28H29FN6O2 — CID 164915116

About 5-[2-[4-[[3-(cyanomethyl)-5-fluorophenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide

5-[2-[4-[[3-(cyanomethyl)-5-fluorophenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (PubChem CID 164915116) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 5-[2-[4-[[3-(cyanomethyl)-5-fluorophenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[[3-(cyanomethyl)-5-fluorophenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• PubChem CID: 164915116
• Molecular Formula: C28H29FN6O2
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.23
• IUPAC Name: 5-[2-[4-[[3-(cyanomethyl)-5-fluorophenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide
• SMILES: N#CCc1cc(F)cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)c1
• InChI: InChI=1S/C28H29FN6O2/c29-22-14-19(5-7-30)13-20(15-22)17-32-8-1-2-11-37-12-10-34-28-24-6-9-33-18-25(24)23-4-3-21(27(31)36)16-26(23)35-28/h3-4,6,9,13-16,18,32H,1-2,5,8,10-12,17H2,(H2,31,36)(H,34,35)
• InChIKey: YPQDLCCUCGHLEA-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 125.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-(cyanomethyl)-5-fluorophenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The IUPAC name of 5-[2-[4-[[3-(cyanomethyl)-5-fluorophenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide (CID 164915116) is 5-[2-[4-[[3-(cyanomethyl)-5-fluorophenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide.

What is the SMILES notation for 5-[2-[4-[[3-(cyanomethyl)-5-fluorophenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The canonical SMILES for 5-[2-[4-[[3-(cyanomethyl)-5-fluorophenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is N#CCc1cc(F)cc(CNCCCCOCCNc2nc3cc(C(N)=O)ccc3c3cnccc23)c1.

What is the InChIKey of 5-[2-[4-[[3-(cyanomethyl)-5-fluorophenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

The InChIKey is YPQDLCCUCGHLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c29-22-14-19(5-7-30)13-20(15-22)17-32-8-1-2-11-37-12-10-34-28-24-6-9-33-18-25(24)23-4-3-21(27(31)36)16-26(23)35-28/h3-4,6,9,13-16,18,32H,1-2,5,8,10-12,17H2,(H2,31,36)(H,34,35).

What are the key properties of 5-[2-[4-[[3-(cyanomethyl)-5-fluorophenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide?

5-[2-[4-[[3-(cyanomethyl)-5-fluorophenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide has a molecular weight of 500.58 g/mol, XLogP of 4.09, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[[3-(cyanomethyl)-5-fluorophenyl]methylamino]butoxy]ethylamino]benzo[c][2,6]naphthyridine-8-carboxamide is sourced from PubChem (CID 164915116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).