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

C34H32ClN9O — CID 46879140

IUPAC2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(Nc5ccccc5)nc(N5CCN(C)CC5)n4)cc3)c2c1
InChIInChI=1S/C34H32ClN9O/c1-43-16-18-44(19-17-43)34-41-32(37-23-6-4-3-5-7-23)40-33(42-34)38-25-11-9-24(10-12-25)36-31-27-14-8-22(35)20-30(27)39-29-15-13-26(45-2)21-28(29)31/h3-15,20-21H,16-19H2,1-2H3,(H,36,39)(H2,37,38,40,41,42)
InChIKeyMPISXMUMXVRLDV-UHFFFAOYSA-N
MW618.15 g/mol
LogP7.22
Rot. Bonds8

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

2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 46879140) has the molecular formula C34H32ClN9O and a molecular weight of 618.15 g/mol. Its IUPAC name is 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
PubChem CID46879140
Molecular FormulaC34H32ClN9O
Molecular Weight618.15 g/mol
Exact Mass617.24
IUPAC Name2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(Nc5ccccc5)nc(N5CCN(C)CC5)n4)cc3)c2c1
InChIInChI=1S/C34H32ClN9O/c1-43-16-18-44(19-17-43)34-41-32(37-23-6-4-3-5-7-23)40-33(42-34)38-25-11-9-24(10-12-25)36-31-27-14-8-22(35)20-30(27)39-29-15-13-26(45-2)21-28(29)31/h3-15,20-21H,16-19H2,1-2H3,(H,36,39)(H2,37,38,40,41,42)
InChIKeyMPISXMUMXVRLDV-UHFFFAOYSA-N
XLogP7.22
TPSA103.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.15
LogP ≤ 57.22
H-Bond Donors ≤ 53
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-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine (CID 46879140) is 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine is COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(Nc5ccccc5)nc(N5CCN(C)CC5)n4)cc3)c2c1.
What is the InChIKey of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
The InChIKey is MPISXMUMXVRLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClN9O/c1-43-16-18-44(19-17-43)34-41-32(37-23-6-4-3-5-7-23)40-33(42-34)38-25-11-9-24(10-12-25)36-31-27-14-8-22(35)20-30(27)39-29-15-13-26(45-2)21-28(29)31/h3-15,20-21H,16-19H2,1-2H3,(H,36,39)(H2,37,38,40,41,42).
What are the key properties of 2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine?
2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 618.15 g/mol, XLogP of 7.22, 8 rotatable bonds, 3 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-(4-methylpiperazin-1-yl)-4-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46879140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).