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

C34H31ClFN9O — CID 46879151

IUPAC4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(Nc5ccc(F)cc5)nc(N5CCN(C)CC5)n4)cc3)c2c1
InChIInChI=1S/C34H31ClFN9O/c1-44-15-17-45(18-16-44)34-42-32(38-24-6-4-22(36)5-7-24)41-33(43-34)39-25-10-8-23(9-11-25)37-31-27-13-3-21(35)19-30(27)40-29-14-12-26(46-2)20-28(29)31/h3-14,19-20H,15-18H2,1-2H3,(H,37,40)(H2,38,39,41,42,43)
InChIKeyNTQJIBKRVBWLSC-UHFFFAOYSA-N
MW636.14 g/mol
LogP7.36
Rot. Bonds8

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

4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 46879151) has the molecular formula C34H31ClFN9O and a molecular weight of 636.14 g/mol. Its IUPAC name is 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID46879151
Molecular FormulaC34H31ClFN9O
Molecular Weight636.14 g/mol
Exact Mass635.23
IUPAC Name4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(Nc5ccc(F)cc5)nc(N5CCN(C)CC5)n4)cc3)c2c1
InChIInChI=1S/C34H31ClFN9O/c1-44-15-17-45(18-16-44)34-42-32(38-24-6-4-22(36)5-7-24)41-33(43-34)39-25-10-8-23(9-11-25)37-31-27-13-3-21(35)19-30(27)40-29-14-12-26(46-2)20-28(29)31/h3-14,19-20H,15-18H2,1-2H3,(H,37,40)(H2,38,39,41,42,43)
InChIKeyNTQJIBKRVBWLSC-UHFFFAOYSA-N
XLogP7.36
TPSA103.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.14
LogP ≤ 57.36
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 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (CID 46879151) is 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(Nc5ccc(F)cc5)nc(N5CCN(C)CC5)n4)cc3)c2c1.
What is the InChIKey of 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is NTQJIBKRVBWLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFN9O/c1-44-15-17-45(18-16-44)34-42-32(38-24-6-4-22(36)5-7-24)41-33(43-34)39-25-10-8-23(9-11-25)37-31-27-13-3-21(35)19-30(27)40-29-14-12-26(46-2)20-28(29)31/h3-14,19-20H,15-18H2,1-2H3,(H,37,40)(H2,38,39,41,42,43).
What are the key properties of 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 636.14 g/mol, XLogP of 7.36, 8 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]-2-N-(4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 46879151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).