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

C35H34ClN9O — CID 46879141

IUPAC2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccccc3)nc(Nc3ccc(Nc4c5ccc(Cl)cc5nc5ccc(OC)cc45)cc3)n2)CC1
InChIInChI=1S/C35H34ClN9O/c1-3-44-17-19-45(20-18-44)35-42-33(38-24-7-5-4-6-8-24)41-34(43-35)39-26-12-10-25(11-13-26)37-32-28-15-9-23(36)21-31(28)40-30-16-14-27(46-2)22-29(30)32/h4-16,21-22H,3,17-20H2,1-2H3,(H,37,40)(H2,38,39,41,42,43)
InChIKeyXIYCKIRMCVULSY-UHFFFAOYSA-N
MW632.17 g/mol
LogP7.61
Rot. Bonds9

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

2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 46879141) has the molecular formula C35H34ClN9O and a molecular weight of 632.17 g/mol. Its IUPAC name is 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID46879141
Molecular FormulaC35H34ClN9O
Molecular Weight632.17 g/mol
Exact Mass631.26
IUPAC Name2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccccc3)nc(Nc3ccc(Nc4c5ccc(Cl)cc5nc5ccc(OC)cc45)cc3)n2)CC1
InChIInChI=1S/C35H34ClN9O/c1-3-44-17-19-45(20-18-44)35-42-33(38-24-7-5-4-6-8-24)41-34(43-35)39-26-12-10-25(11-13-26)37-32-28-15-9-23(36)21-31(28)40-30-16-14-27(46-2)22-29(30)32/h4-16,21-22H,3,17-20H2,1-2H3,(H,37,40)(H2,38,39,41,42,43)
InChIKeyXIYCKIRMCVULSY-UHFFFAOYSA-N
XLogP7.61
TPSA103.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.17
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine (CID 46879141) is 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-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-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine is CCN1CCN(c2nc(Nc3ccccc3)nc(Nc3ccc(Nc4c5ccc(Cl)cc5nc5ccc(OC)cc45)cc3)n2)CC1.
What is the InChIKey of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is XIYCKIRMCVULSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN9O/c1-3-44-17-19-45(20-18-44)35-42-33(38-24-7-5-4-6-8-24)41-34(43-35)39-26-12-10-25(11-13-26)37-32-28-15-9-23(36)21-31(28)40-30-16-14-27(46-2)22-29(30)32/h4-16,21-22H,3,17-20H2,1-2H3,(H,37,40)(H2,38,39,41,42,43).
What are the key properties of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 632.17 g/mol, XLogP of 7.61, 9 rotatable bonds, 3 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-(4-ethylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46879141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).