2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-hydrazinyl-4-N-phenyl-1,3,5-triazine-2,4-diamine

C29H24ClN9O — CID 46186895

About 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-hydrazinyl-4-N-phenyl-1,3,5-triazine-2,4-diamine

2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-hydrazinyl-4-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 46186895) has the molecular formula C29H24ClN9O and a molecular weight of 550.03 g/mol. Its IUPAC name is 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-hydrazinyl-4-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-hydrazinyl-4-N-phenyl-1,3,5-triazine-2,4-diamine
• PubChem CID: 46186895
• Molecular Formula: C29H24ClN9O
• Molecular Weight: 550.03 g/mol
• Exact Mass: 549.18
• IUPAC Name: 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-hydrazinyl-4-N-phenyl-1,3,5-triazine-2,4-diamine
• SMILES: COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NN)nc(Nc5ccccc5)n4)cc3)c2c1
• InChI: InChI=1S/C29H24ClN9O/c1-40-21-12-14-24-23(16-21)26(22-13-7-17(30)15-25(22)35-24)32-19-8-10-20(11-9-19)34-28-36-27(37-29(38-28)39-31)33-18-5-3-2-4-6-18/h2-16H,31H2,1H3,(H,32,35)(H3,33,34,36,37,38,39)
• InChIKey: LYONNGHGTZAEOI-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 134.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.03
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-hydrazinyl-4-N-phenyl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-hydrazinyl-4-N-phenyl-1,3,5-triazine-2,4-diamine (CID 46186895) is 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-hydrazinyl-4-N-phenyl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-hydrazinyl-4-N-phenyl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-hydrazinyl-4-N-phenyl-1,3,5-triazine-2,4-diamine is COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NN)nc(Nc5ccccc5)n4)cc3)c2c1.

What is the InChIKey of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-hydrazinyl-4-N-phenyl-1,3,5-triazine-2,4-diamine?

The InChIKey is LYONNGHGTZAEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN9O/c1-40-21-12-14-24-23(16-21)26(22-13-7-17(30)15-25(22)35-24)32-19-8-10-20(11-9-19)34-28-36-27(37-29(38-28)39-31)33-18-5-3-2-4-6-18/h2-16H,31H2,1H3,(H,32,35)(H3,33,34,36,37,38,39).

What are the key properties of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-hydrazinyl-4-N-phenyl-1,3,5-triazine-2,4-diamine?

2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-hydrazinyl-4-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 550.03 g/mol, XLogP of 6.75, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-hydrazinyl-4-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46186895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).