methyl 6-[[5-[2-[[4-[[bis[2-[(4-fluorophenyl)methylamino]ethyl]amino]methyl]phenyl]methylamino]ethyl]-2-pyridinyl]oxy]pyridine-2-carboxylate

C40H44F2N6O3 — CID 59750990

About methyl 6-[[5-[2-[[4-[[bis[2-[(4-fluorophenyl)methylamino]ethyl]amino]methyl]phenyl]methylamino]ethyl]-2-pyridinyl]oxy]pyridine-2-carboxylate

methyl 6-[[5-[2-[[4-[[bis[2-[(4-fluorophenyl)methylamino]ethyl]amino]methyl]phenyl]methylamino]ethyl]-2-pyridinyl]oxy]pyridine-2-carboxylate (PubChem CID 59750990) has the molecular formula C40H44F2N6O3 and a molecular weight of 694.83 g/mol. Its IUPAC name is methyl 6-[[5-[2-[[4-[[bis[2-[(4-fluorophenyl)methylamino]ethyl]amino]methyl]phenyl]methylamino]ethyl]-2-pyridinyl]oxy]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[5-[2-[[4-[[bis[2-[(4-fluorophenyl)methylamino]ethyl]amino]methyl]phenyl]methylamino]ethyl]-2-pyridinyl]oxy]pyridine-2-carboxylate
• PubChem CID: 59750990
• Molecular Formula: C40H44F2N6O3
• Molecular Weight: 694.83 g/mol
• Exact Mass: 694.34
• IUPAC Name: methyl 6-[[5-[2-[[4-[[bis[2-[(4-fluorophenyl)methylamino]ethyl]amino]methyl]phenyl]methylamino]ethyl]-2-pyridinyl]oxy]pyridine-2-carboxylate
• SMILES: COC(=O)c1cccc(Oc2ccc(CCNCc3ccc(CN(CCNCc4ccc(F)cc4)CCNCc4ccc(F)cc4)cc3)cn2)n1
• InChI: InChI=1S/C40H44F2N6O3/c1-50-40(49)37-3-2-4-39(47-37)51-38-18-13-33(28-46-38)19-20-43-25-30-5-7-34(8-6-30)29-48(23-21-44-26-31-9-14-35(41)15-10-31)24-22-45-27-32-11-16-36(42)17-12-32/h2-18,28,43-45H,19-27,29H2,1H3
• InChIKey: XIAQGMGBOWGBNJ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.83
LogP ≤ 5	6.05
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 methyl 6-[[5-[2-[[4-[[bis[2-[(4-fluorophenyl)methylamino]ethyl]amino]methyl]phenyl]methylamino]ethyl]-2-pyridinyl]oxy]pyridine-2-carboxylate?

The IUPAC name of methyl 6-[[5-[2-[[4-[[bis[2-[(4-fluorophenyl)methylamino]ethyl]amino]methyl]phenyl]methylamino]ethyl]-2-pyridinyl]oxy]pyridine-2-carboxylate (CID 59750990) is methyl 6-[[5-[2-[[4-[[bis[2-[(4-fluorophenyl)methylamino]ethyl]amino]methyl]phenyl]methylamino]ethyl]-2-pyridinyl]oxy]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-[[5-[2-[[4-[[bis[2-[(4-fluorophenyl)methylamino]ethyl]amino]methyl]phenyl]methylamino]ethyl]-2-pyridinyl]oxy]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-[[5-[2-[[4-[[bis[2-[(4-fluorophenyl)methylamino]ethyl]amino]methyl]phenyl]methylamino]ethyl]-2-pyridinyl]oxy]pyridine-2-carboxylate is COC(=O)c1cccc(Oc2ccc(CCNCc3ccc(CN(CCNCc4ccc(F)cc4)CCNCc4ccc(F)cc4)cc3)cn2)n1.

What is the InChIKey of methyl 6-[[5-[2-[[4-[[bis[2-[(4-fluorophenyl)methylamino]ethyl]amino]methyl]phenyl]methylamino]ethyl]-2-pyridinyl]oxy]pyridine-2-carboxylate?

The InChIKey is XIAQGMGBOWGBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F2N6O3/c1-50-40(49)37-3-2-4-39(47-37)51-38-18-13-33(28-46-38)19-20-43-25-30-5-7-34(8-6-30)29-48(23-21-44-26-31-9-14-35(41)15-10-31)24-22-45-27-32-11-16-36(42)17-12-32/h2-18,28,43-45H,19-27,29H2,1H3.

What are the key properties of methyl 6-[[5-[2-[[4-[[bis[2-[(4-fluorophenyl)methylamino]ethyl]amino]methyl]phenyl]methylamino]ethyl]-2-pyridinyl]oxy]pyridine-2-carboxylate?

methyl 6-[[5-[2-[[4-[[bis[2-[(4-fluorophenyl)methylamino]ethyl]amino]methyl]phenyl]methylamino]ethyl]-2-pyridinyl]oxy]pyridine-2-carboxylate has a molecular weight of 694.83 g/mol, XLogP of 6.05, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[5-[2-[[4-[[bis[2-[(4-fluorophenyl)methylamino]ethyl]amino]methyl]phenyl]methylamino]ethyl]-2-pyridinyl]oxy]pyridine-2-carboxylate is sourced from PubChem (CID 59750990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).