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

C35H33ClFN9O2 — CID 46879196

IUPAC4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCN5CCOCC5)nc(Nc5ccc(F)cc5)n4)cc3)c2c1
InChIInChI=1S/C35H33ClFN9O2/c1-47-27-11-13-30-29(21-27)32(28-12-2-22(36)20-31(28)42-30)39-24-7-9-26(10-8-24)41-35-44-33(38-14-15-46-16-18-48-19-17-46)43-34(45-35)40-25-5-3-23(37)4-6-25/h2-13,20-21H,14-19H2,1H3,(H,39,42)(H3,38,40,41,43,44,45)
InChIKeyJTYRQTLXVCTQBZ-UHFFFAOYSA-N
MW666.16 g/mol
LogP7.35
Rot. Bonds11

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

4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 46879196) has the molecular formula C35H33ClFN9O2 and a molecular weight of 666.16 g/mol. Its IUPAC name is 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID46879196
Molecular FormulaC35H33ClFN9O2
Molecular Weight666.16 g/mol
Exact Mass665.24
IUPAC Name4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCN5CCOCC5)nc(Nc5ccc(F)cc5)n4)cc3)c2c1
InChIInChI=1S/C35H33ClFN9O2/c1-47-27-11-13-30-29(21-27)32(28-12-2-22(36)20-31(28)42-30)39-24-7-9-26(10-8-24)41-35-44-33(38-14-15-46-16-18-48-19-17-46)43-34(45-35)40-25-5-3-23(37)4-6-25/h2-13,20-21H,14-19H2,1H3,(H,39,42)(H3,38,40,41,43,44,45)
InChIKeyJTYRQTLXVCTQBZ-UHFFFAOYSA-N
XLogP7.35
TPSA121.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.16
LogP ≤ 57.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine (CID 46879196) is 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine is COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCN5CCOCC5)nc(Nc5ccc(F)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-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is JTYRQTLXVCTQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClFN9O2/c1-47-27-11-13-30-29(21-27)32(28-12-2-22(36)20-31(28)42-30)39-24-7-9-26(10-8-24)41-35-44-33(38-14-15-46-16-18-48-19-17-46)43-34(45-35)40-25-5-3-23(37)4-6-25/h2-13,20-21H,14-19H2,1H3,(H,39,42)(H3,38,40,41,43,44,45).
What are the key properties of 4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine?
4-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-2-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 666.16 g/mol, XLogP of 7.35, 11 rotatable bonds, 4 hydrogen bond donors, and 11 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-N-(2-morpholin-4-ylethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 46879196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).