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

C33H31ClFN9O — CID 46879194

IUPAC4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(dimethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCN(C)C)nc(Nc5ccc(F)cc5)n4)cc3)c2c1
InChIInChI=1S/C33H31ClFN9O/c1-44(2)17-16-36-31-41-32(38-23-7-5-21(35)6-8-23)43-33(42-31)39-24-11-9-22(10-12-24)37-30-26-14-4-20(34)18-29(26)40-28-15-13-25(45-3)19-27(28)30/h4-15,18-19H,16-17H2,1-3H3,(H,37,40)(H3,36,38,39,41,42,43)
InChIKeyGMSIIPQALCIBFL-UHFFFAOYSA-N
MW624.12 g/mol
LogP7.58
Rot. Bonds11

About 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(dimethylamino)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-(dimethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 46879194) has the molecular formula C33H31ClFN9O and a molecular weight of 624.12 g/mol. Its IUPAC name is 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(dimethylamino)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-(dimethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID46879194
Molecular FormulaC33H31ClFN9O
Molecular Weight624.12 g/mol
Exact Mass623.23
IUPAC Name4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(dimethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCN(C)C)nc(Nc5ccc(F)cc5)n4)cc3)c2c1
InChIInChI=1S/C33H31ClFN9O/c1-44(2)17-16-36-31-41-32(38-23-7-5-21(35)6-8-23)43-33(42-31)39-24-11-9-22(10-12-24)37-30-26-14-4-20(34)18-29(26)40-28-15-13-25(45-3)19-27(28)30/h4-15,18-19H,16-17H2,1-3H3,(H,37,40)(H3,36,38,39,41,42,43)
InChIKeyGMSIIPQALCIBFL-UHFFFAOYSA-N
XLogP7.58
TPSA112.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.12
LogP ≤ 57.58
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-(dimethylamino)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-(dimethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine (CID 46879194) is 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(dimethylamino)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-(dimethylamino)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-(dimethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine is COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCN(C)C)nc(Nc5ccc(F)cc5)n4)cc3)c2c1.
What is the InChIKey of 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(dimethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is GMSIIPQALCIBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClFN9O/c1-44(2)17-16-36-31-41-32(38-23-7-5-21(35)6-8-23)43-33(42-31)39-24-11-9-22(10-12-24)37-30-26-14-4-20(34)18-29(26)40-28-15-13-25(45-3)19-27(28)30/h4-15,18-19H,16-17H2,1-3H3,(H,37,40)(H3,36,38,39,41,42,43).
What are the key properties of 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(dimethylamino)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-(dimethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 624.12 g/mol, XLogP of 7.58, 11 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-(dimethylamino)ethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 46879194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).