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

C35H36ClN9O — CID 46879145

IUPAC2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)CCNc1nc(Nc2ccccc2)nc(Nc2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc34)cc2)n1
InChIInChI=1S/C35H36ClN9O/c1-4-45(5-2)20-19-37-33-42-34(39-24-9-7-6-8-10-24)44-35(43-33)40-26-14-12-25(13-15-26)38-32-28-17-11-23(36)21-31(28)41-30-18-16-27(46-3)22-29(30)32/h6-18,21-22H,4-5,19-20H2,1-3H3,(H,38,41)(H3,37,39,40,42,43,44)
InChIKeyLDWZGDZYRPAAAZ-UHFFFAOYSA-N
MW634.19 g/mol
LogP8.22
Rot. Bonds13

About 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)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-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 46879145) has the molecular formula C35H36ClN9O and a molecular weight of 634.19 g/mol. Its IUPAC name is 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)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-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
PubChem CID46879145
Molecular FormulaC35H36ClN9O
Molecular Weight634.19 g/mol
Exact Mass633.27
IUPAC Name2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
SMILESCCN(CC)CCNc1nc(Nc2ccccc2)nc(Nc2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc34)cc2)n1
InChIInChI=1S/C35H36ClN9O/c1-4-45(5-2)20-19-37-33-42-34(39-24-9-7-6-8-10-24)44-35(43-33)40-26-14-12-25(13-15-26)38-32-28-17-11-23(36)21-31(28)41-30-18-16-27(46-3)22-29(30)32/h6-18,21-22H,4-5,19-20H2,1-3H3,(H,38,41)(H3,37,39,40,42,43,44)
InChIKeyLDWZGDZYRPAAAZ-UHFFFAOYSA-N
XLogP8.22
TPSA112.15 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.19
LogP ≤ 58.22
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-(diethylamino)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-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine (CID 46879145) is 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)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-(diethylamino)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-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is CCN(CC)CCNc1nc(Nc2ccccc2)nc(Nc2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc34)cc2)n1.
What is the InChIKey of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine?
The InChIKey is LDWZGDZYRPAAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClN9O/c1-4-45(5-2)20-19-37-33-42-34(39-24-9-7-6-8-10-24)44-35(43-33)40-26-14-12-25(13-15-26)38-32-28-17-11-23(36)21-31(28)41-30-18-16-27(46-3)22-29(30)32/h6-18,21-22H,4-5,19-20H2,1-3H3,(H,38,41)(H3,37,39,40,42,43,44).
What are the key properties of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-N-[2-(diethylamino)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-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 634.19 g/mol, XLogP of 8.22, 13 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-(diethylamino)ethyl]-4-N-phenyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 46879145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).