N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine

C27H32ClN9O — CID 10098599

About N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine

N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine (PubChem CID 10098599) has the molecular formula C27H32ClN9O and a molecular weight of 534.07 g/mol. Its IUPAC name is N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine
• PubChem CID: 10098599
• Molecular Formula: C27H32ClN9O
• Molecular Weight: 534.07 g/mol
• Exact Mass: 533.24
• IUPAC Name: N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine
• SMILES: COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)ncnc43)c2c1
• InChI: InChI=1S/C27H32ClN9O/c1-38-19-5-7-22-21(15-19)24(20-6-4-18(28)14-23(20)36-22)32-11-3-10-30-8-2-9-31-12-13-37-17-35-25-26(29)33-16-34-27(25)37/h4-7,14-17,30-31H,2-3,8-13H2,1H3,(H,32,36)(H2,29,33,34)
• InChIKey: VTURXBIULPGNBT-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 127.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.07
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine?

The IUPAC name of N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine (CID 10098599) is N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine.

What is the SMILES notation for N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine?

The canonical SMILES for N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine is COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNCCn3cnc4c(N)ncnc43)c2c1.

What is the InChIKey of N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine?

The InChIKey is VTURXBIULPGNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN9O/c1-38-19-5-7-22-21(15-19)24(20-6-4-18(28)14-23(20)36-22)32-11-3-10-30-8-2-9-31-12-13-37-17-35-25-26(29)33-16-34-27(25)37/h4-7,14-17,30-31H,2-3,8-13H2,1H3,(H,32,36)(H2,29,33,34).

What are the key properties of N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine?

N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine has a molecular weight of 534.07 g/mol, XLogP of 3.84, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(6-aminopurin-9-yl)ethyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propane-1,3-diamine is sourced from PubChem (CID 10098599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).