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

C34H34ClN9O — CID 46186904

IUPAC2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[3-(dimethylamino)propyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCCN(C)C)nc(Nc5ccccc5)n4)cc3)c2c1
InChIInChI=1S/C34H34ClN9O/c1-44(2)19-7-18-36-32-41-33(38-23-8-5-4-6-9-23)43-34(42-32)39-25-13-11-24(12-14-25)37-31-27-16-10-22(35)20-30(27)40-29-17-15-26(45-3)21-28(29)31/h4-6,8-17,20-21H,7,18-19H2,1-3H3,(H,37,40)(H3,36,38,39,41,42,43)
InChIKeyKPABZGMYVOPXDS-UHFFFAOYSA-N
MW620.16 g/mol
LogP7.83
Rot. Bonds12

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

2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[3-(dimethylamino)propyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 46186904) has the molecular formula C34H34ClN9O and a molecular weight of 620.16 g/mol. Its IUPAC name is 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[3-(dimethylamino)propyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[3-(dimethylamino)propyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID46186904
Molecular FormulaC34H34ClN9O
Molecular Weight620.16 g/mol
Exact Mass619.26
IUPAC Name2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[3-(dimethylamino)propyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCCN(C)C)nc(Nc5ccccc5)n4)cc3)c2c1
InChIInChI=1S/C34H34ClN9O/c1-44(2)19-7-18-36-32-41-33(38-23-8-5-4-6-9-23)43-34(42-32)39-25-13-11-24(12-14-25)37-31-27-16-10-22(35)20-30(27)40-29-17-15-26(45-3)21-28(29)31/h4-6,8-17,20-21H,7,18-19H2,1-3H3,(H,37,40)(H3,36,38,39,41,42,43)
InChIKeyKPABZGMYVOPXDS-UHFFFAOYSA-N
XLogP7.83
TPSA112.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.16
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[3-(dimethylamino)propyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[3-(dimethylamino)propyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 46186904) is 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[3-(dimethylamino)propyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[3-(dimethylamino)propyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[3-(dimethylamino)propyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCCN(C)C)nc(Nc5ccccc5)n4)cc3)c2c1.
What is the InChIKey of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[3-(dimethylamino)propyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is KPABZGMYVOPXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN9O/c1-44(2)19-7-18-36-32-41-33(38-23-8-5-4-6-9-23)43-34(42-32)39-25-13-11-24(12-14-25)37-31-27-16-10-22(35)20-30(27)40-29-17-15-26(45-3)21-28(29)31/h4-6,8-17,20-21H,7,18-19H2,1-3H3,(H,37,40)(H3,36,38,39,41,42,43).
What are the key properties of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[3-(dimethylamino)propyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[3-(dimethylamino)propyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 620.16 g/mol, XLogP of 7.83, 12 rotatable bonds, 4 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-N-[3-(dimethylamino)propyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 46186904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).