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

C33H32ClN9O — CID 46879144

IUPAC2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(dimethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCN(C)C)nc(Nc5ccccc5)n4)cc3)c2c1
InChIInChI=1S/C33H32ClN9O/c1-43(2)18-17-35-31-40-32(37-22-7-5-4-6-8-22)42-33(41-31)38-24-12-10-23(11-13-24)36-30-26-15-9-21(34)19-29(26)39-28-16-14-25(44-3)20-27(28)30/h4-16,19-20H,17-18H2,1-3H3,(H,36,39)(H3,35,37,38,40,41,42)
InChIKeyVZFJFSZCBBXKCG-UHFFFAOYSA-N
MW606.13 g/mol
LogP7.44
Rot. Bonds11

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

2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(dimethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 46879144) has the molecular formula C33H32ClN9O and a molecular weight of 606.13 g/mol. Its IUPAC name is 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID46879144
Molecular FormulaC33H32ClN9O
Molecular Weight606.13 g/mol
Exact Mass605.24
IUPAC Name2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(dimethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCN(C)C)nc(Nc5ccccc5)n4)cc3)c2c1
InChIInChI=1S/C33H32ClN9O/c1-43(2)18-17-35-31-40-32(37-22-7-5-4-6-8-22)42-33(41-31)38-24-12-10-23(11-13-24)36-30-26-15-9-21(34)19-29(26)39-28-16-14-25(44-3)20-27(28)30/h4-16,19-20H,17-18H2,1-3H3,(H,36,39)(H3,35,37,38,40,41,42)
InChIKeyVZFJFSZCBBXKCG-UHFFFAOYSA-N
XLogP7.44
TPSA112.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.13
LogP ≤ 57.44
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 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 46879144) is 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCN(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-[2-(dimethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is VZFJFSZCBBXKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClN9O/c1-43(2)18-17-35-31-40-32(37-22-7-5-4-6-8-22)42-33(41-31)38-24-12-10-23(11-13-24)36-30-26-15-9-21(34)19-29(26)39-28-16-14-25(44-3)20-27(28)30/h4-16,19-20H,17-18H2,1-3H3,(H,36,39)(H3,35,37,38,40,41,42).
What are the key properties of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(dimethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(dimethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 606.13 g/mol, XLogP of 7.44, 11 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-[2-(dimethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 46879144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).