4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine

C35H35ClFN9O — CID 46879195

IUPAC4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)CCNc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc34)cc2)n1
InChIInChI=1S/C35H35ClFN9O/c1-4-46(5-2)19-18-38-33-43-34(40-25-9-7-23(37)8-10-25)45-35(44-33)41-26-13-11-24(12-14-26)39-32-28-16-6-22(36)20-31(28)42-30-17-15-27(47-3)21-29(30)32/h6-17,20-21H,4-5,18-19H2,1-3H3,(H,39,42)(H3,38,40,41,43,44,45)
InChIKeyXZEPWKNEULYDEN-UHFFFAOYSA-N
MW652.18 g/mol
LogP8.36
Rot. Bonds13

About 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine

4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 46879195) has the molecular formula C35H35ClFN9O and a molecular weight of 652.18 g/mol. Its IUPAC name is 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID46879195
Molecular FormulaC35H35ClFN9O
Molecular Weight652.18 g/mol
Exact Mass651.26
IUPAC Name4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)CCNc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc34)cc2)n1
InChIInChI=1S/C35H35ClFN9O/c1-4-46(5-2)19-18-38-33-43-34(40-25-9-7-23(37)8-10-25)45-35(44-33)41-26-13-11-24(12-14-26)39-32-28-16-6-22(36)20-31(28)42-30-17-15-27(47-3)21-29(30)32/h6-17,20-21H,4-5,18-19H2,1-3H3,(H,39,42)(H3,38,40,41,43,44,45)
InChIKeyXZEPWKNEULYDEN-UHFFFAOYSA-N
XLogP8.36
TPSA112.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.18
LogP ≤ 58.36
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine (CID 46879195) is 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine is CCN(CC)CCNc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc34)cc2)n1.
What is the InChIKey of 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is XZEPWKNEULYDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClFN9O/c1-4-46(5-2)19-18-38-33-43-34(40-25-9-7-23(37)8-10-25)45-35(44-33)41-26-13-11-24(12-14-26)39-32-28-16-6-22(36)20-31(28)42-30-17-15-27(47-3)21-29(30)32/h6-17,20-21H,4-5,18-19H2,1-3H3,(H,39,42)(H3,38,40,41,43,44,45).
What are the key properties of 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine?
4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 652.18 g/mol, XLogP of 8.36, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 46879195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).