9-[2-[3-[3-[(2-chloro-6-methoxyacridin-9-yl)amino]propylamino]propylamino]ethyl]purine-2,6-diamine

C27H33ClN10O — CID 155555422

About 9-[2-[3-[3-[(2-chloro-6-methoxyacridin-9-yl)amino]propylamino]propylamino]ethyl]purine-2,6-diamine

9-[2-[3-[3-[(2-chloro-6-methoxyacridin-9-yl)amino]propylamino]propylamino]ethyl]purine-2,6-diamine (PubChem CID 155555422) has the molecular formula C27H33ClN10O and a molecular weight of 549.08 g/mol. Its IUPAC name is 9-[2-[3-[3-[(2-chloro-6-methoxyacridin-9-yl)amino]propylamino]propylamino]ethyl]purine-2,6-diamine.

Molecular Properties

• Compound Name: 9-[2-[3-[3-[(2-chloro-6-methoxyacridin-9-yl)amino]propylamino]propylamino]ethyl]purine-2,6-diamine
• PubChem CID: 155555422
• Molecular Formula: C27H33ClN10O
• Molecular Weight: 549.08 g/mol
• Exact Mass: 548.25
• IUPAC Name: 9-[2-[3-[3-[(2-chloro-6-methoxyacridin-9-yl)amino]propylamino]propylamino]ethyl]purine-2,6-diamine
• SMILES: COc1ccc2c(NCCCNCCCNCCn3cnc4c(N)nc(N)nc43)c3cc(Cl)ccc3nc2c1
• InChI: InChI=1S/C27H33ClN10O/c1-39-18-5-6-19-22(15-18)35-21-7-4-17(28)14-20(21)23(19)33-11-3-10-31-8-2-9-32-12-13-38-16-34-24-25(29)36-27(30)37-26(24)38/h4-7,14-16,31-32H,2-3,8-13H2,1H3,(H,33,35)(H4,29,30,36,37)
• InChIKey: HUECDWNFKHUSOF-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 153.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.08
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 9-[2-[3-[3-[(2-chloro-6-methoxyacridin-9-yl)amino]propylamino]propylamino]ethyl]purine-2,6-diamine?

The IUPAC name of 9-[2-[3-[3-[(2-chloro-6-methoxyacridin-9-yl)amino]propylamino]propylamino]ethyl]purine-2,6-diamine (CID 155555422) is 9-[2-[3-[3-[(2-chloro-6-methoxyacridin-9-yl)amino]propylamino]propylamino]ethyl]purine-2,6-diamine.

What is the SMILES notation for 9-[2-[3-[3-[(2-chloro-6-methoxyacridin-9-yl)amino]propylamino]propylamino]ethyl]purine-2,6-diamine?

The canonical SMILES for 9-[2-[3-[3-[(2-chloro-6-methoxyacridin-9-yl)amino]propylamino]propylamino]ethyl]purine-2,6-diamine is COc1ccc2c(NCCCNCCCNCCn3cnc4c(N)nc(N)nc43)c3cc(Cl)ccc3nc2c1.

What is the InChIKey of 9-[2-[3-[3-[(2-chloro-6-methoxyacridin-9-yl)amino]propylamino]propylamino]ethyl]purine-2,6-diamine?

The InChIKey is HUECDWNFKHUSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN10O/c1-39-18-5-6-19-22(15-18)35-21-7-4-17(28)14-20(21)23(19)33-11-3-10-31-8-2-9-32-12-13-38-16-34-24-25(29)36-27(30)37-26(24)38/h4-7,14-16,31-32H,2-3,8-13H2,1H3,(H,33,35)(H4,29,30,36,37).

What are the key properties of 9-[2-[3-[3-[(2-chloro-6-methoxyacridin-9-yl)amino]propylamino]propylamino]ethyl]purine-2,6-diamine?

9-[2-[3-[3-[(2-chloro-6-methoxyacridin-9-yl)amino]propylamino]propylamino]ethyl]purine-2,6-diamine has a molecular weight of 549.08 g/mol, XLogP of 3.43, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[3-[3-[(2-chloro-6-methoxyacridin-9-yl)amino]propylamino]propylamino]ethyl]purine-2,6-diamine is sourced from PubChem (CID 155555422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).