2-fluoro-6-[3-[4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-1-yl]propyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine

C42H47F2N7O — CID 144858278

About 2-fluoro-6-[3-[4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-1-yl]propyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine

2-fluoro-6-[3-[4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-1-yl]propyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine (PubChem CID 144858278) has the molecular formula C42H47F2N7O and a molecular weight of 703.88 g/mol. Its IUPAC name is 2-fluoro-6-[3-[4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-1-yl]propyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine.

Molecular Properties

• Compound Name: 2-fluoro-6-[3-[4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-1-yl]propyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine
• PubChem CID: 144858278
• Molecular Formula: C42H47F2N7O
• Molecular Weight: 703.88 g/mol
• Exact Mass: 703.38
• IUPAC Name: 2-fluoro-6-[3-[4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-1-yl]propyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine
• SMILES: COc1ccc2nc3cc(F)ccc3c(NC3CCN(CCCc4ccc5c(NCCN6CCN(C)CC6)c6cc(F)ccc6nc5c4)CC3)c2c1
• InChI: InChI=1S/C42H47F2N7O/c1-49-20-22-51(23-21-49)19-15-45-41-33-9-5-28(24-39(33)47-37-11-7-29(43)25-35(37)41)4-3-16-50-17-13-31(14-18-50)46-42-34-10-6-30(44)26-40(34)48-38-12-8-32(52-2)27-36(38)42/h5-12,24-27,31H,3-4,13-23H2,1-2H3,(H,45,47)(H,46,48)
• InChIKey: ROHKIIVLCXKEFK-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 68.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.88
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-[4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-1-yl]propyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine?

The IUPAC name of 2-fluoro-6-[3-[4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-1-yl]propyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine (CID 144858278) is 2-fluoro-6-[3-[4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-1-yl]propyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine.

What is the SMILES notation for 2-fluoro-6-[3-[4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-1-yl]propyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine?

The canonical SMILES for 2-fluoro-6-[3-[4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-1-yl]propyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine is COc1ccc2nc3cc(F)ccc3c(NC3CCN(CCCc4ccc5c(NCCN6CCN(C)CC6)c6cc(F)ccc6nc5c4)CC3)c2c1.

What is the InChIKey of 2-fluoro-6-[3-[4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-1-yl]propyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine?

The InChIKey is ROHKIIVLCXKEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F2N7O/c1-49-20-22-51(23-21-49)19-15-45-41-33-9-5-28(24-39(33)47-37-11-7-29(43)25-35(37)41)4-3-16-50-17-13-31(14-18-50)46-42-34-10-6-30(44)26-40(34)48-38-12-8-32(52-2)27-36(38)42/h5-12,24-27,31H,3-4,13-23H2,1-2H3,(H,45,47)(H,46,48).

What are the key properties of 2-fluoro-6-[3-[4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-1-yl]propyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine?

2-fluoro-6-[3-[4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-1-yl]propyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine has a molecular weight of 703.88 g/mol, XLogP of 7.54, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-[3-[4-[(6-fluoro-2-methoxyacridin-9-yl)amino]piperidin-1-yl]propyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]acridin-9-amine is sourced from PubChem (CID 144858278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).