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

C35H33ClFN9O — CID 46879193

IUPAC4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(Nc4c5ccc(Cl)cc5nc5ccc(OC)cc45)cc3)n2)CC1
InChIInChI=1S/C35H33ClFN9O/c1-3-45-16-18-46(19-17-45)35-43-33(39-25-7-5-23(37)6-8-25)42-34(44-35)40-26-11-9-24(10-12-26)38-32-28-14-4-22(36)20-31(28)41-30-15-13-27(47-2)21-29(30)32/h4-15,20-21H,3,16-19H2,1-2H3,(H,38,41)(H2,39,40,42,43,44)
InChIKeyGQOHPMBUPYHDSZ-UHFFFAOYSA-N
MW650.16 g/mol
LogP7.75
Rot. Bonds9

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

4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 46879193) has the molecular formula C35H33ClFN9O and a molecular weight of 650.16 g/mol. Its IUPAC name is 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID46879193
Molecular FormulaC35H33ClFN9O
Molecular Weight650.16 g/mol
Exact Mass649.25
IUPAC Name4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(Nc4c5ccc(Cl)cc5nc5ccc(OC)cc45)cc3)n2)CC1
InChIInChI=1S/C35H33ClFN9O/c1-3-45-16-18-46(19-17-45)35-43-33(39-25-7-5-23(37)6-8-25)42-34(44-35)40-26-11-9-24(10-12-26)38-32-28-14-4-22(36)20-31(28)41-30-15-13-27(47-2)21-29(30)32/h4-15,20-21H,3,16-19H2,1-2H3,(H,38,41)(H2,39,40,42,43,44)
InChIKeyGQOHPMBUPYHDSZ-UHFFFAOYSA-N
XLogP7.75
TPSA103.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.16
LogP ≤ 57.75
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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Related Compounds

N,N'-Bis(6-chloro-2-methoxy-9-acridinyl)-1,4-piperazinedipropanamine
CID 9831373
1,4-Butanediamine, N-(6-chloro-2-methoxy-9-acridinyl)-N'-(3-((6-chloro-2-methoxy-9-acridinyl)amino)propyl)-
CID 151378
N-(6-chloro-2-methoxyacridin-9-yl)-N'-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]-N'-methylpropane-1,3-diamine
CID 44422529
N4-[4-[(6-chloranyl-2-methoxy-acridin-9-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine
CID 71511622
(2S)-2-amino-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]butyl]-N-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]propanamide
CID 44450734
Bis-N,N'''(6-chloro-2-methoxyacridin-9-yl)spermine
CID 151377
1,3-Propanediamine, N-(6-chloro-2-methoxy-9-acridinyl)-N'-(3-((6-chloro-2-methoxy-9-acridinyl)amino)propyl)-
CID 151379
N,N'-bis(6-chloro-2-methoxyacridin-9-yl)butane-1,4-diamine
CID 431518
6-chloro-N-[4-[4-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperazin-1-yl]butyl]-2-methoxyacridin-9-amine
CID 11512936
6-chloro-2-methoxy-N-[4-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]butyl]acridin-9-amine
CID 11854499
6-chloro-2-methoxy-N-[2-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]ethyl]acridin-9-amine
CID 11975333
6-chloro-2-methoxy-N-[3-[4-[3-(N-phenylanilino)propyl]piperazin-1-yl]propyl]acridin-9-amine
CID 11975445

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 46879193) is 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is CCN1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(Nc4c5ccc(Cl)cc5nc5ccc(OC)cc45)cc3)n2)CC1.
What is the InChIKey of 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is GQOHPMBUPYHDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClFN9O/c1-3-45-16-18-46(19-17-45)35-43-33(39-25-7-5-23(37)6-8-25)42-34(44-35)40-26-11-9-24(10-12-26)38-32-28-14-4-22(36)20-31(28)41-30-15-13-27(47-2)21-29(30)32/h4-15,20-21H,3,16-19H2,1-2H3,(H,38,41)(H2,39,40,42,43,44).
What are the key properties of 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-(4-ethylpiperazin-1-yl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 650.16 g/mol, XLogP of 7.75, 9 rotatable bonds, 3 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-(4-ethylpiperazin-1-yl)-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46879193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).