[3-amino-5-[(2-methylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate

C28H22F2N4O2 — CID 22927146

IUPAC[3-amino-5-[(2-methylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate
SMILESCc1ccc2nc3ccccc3c(Nc3cc(N)cc(COC(=O)Nc4cc(F)cc(F)c4)c3)c2c1
InChIInChI=1S/C28H22F2N4O2/c1-16-6-7-26-24(8-16)27(23-4-2-3-5-25(23)34-26)32-21-10-17(9-20(31)14-21)15-36-28(35)33-22-12-18(29)11-19(30)13-22/h2-14H,15,31H2,1H3,(H,32,34)(H,33,35)
InChIKeyCWZRKHNHXQLUHP-UHFFFAOYSA-N
MW484.51 g/mol
LogP7.05
Rot. Bonds5

About [3-amino-5-[(2-methylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate

[3-amino-5-[(2-methylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate (PubChem CID 22927146) has the molecular formula C28H22F2N4O2 and a molecular weight of 484.51 g/mol. Its IUPAC name is [3-amino-5-[(2-methylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate.

Molecular Properties

Compound Name[3-amino-5-[(2-methylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate
PubChem CID22927146
Molecular FormulaC28H22F2N4O2
Molecular Weight484.51 g/mol
Exact Mass484.17
IUPAC Name[3-amino-5-[(2-methylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate
SMILESCc1ccc2nc3ccccc3c(Nc3cc(N)cc(COC(=O)Nc4cc(F)cc(F)c4)c3)c2c1
InChIInChI=1S/C28H22F2N4O2/c1-16-6-7-26-24(8-16)27(23-4-2-3-5-25(23)34-26)32-21-10-17(9-20(31)14-21)15-36-28(35)33-22-12-18(29)11-19(30)13-22/h2-14H,15,31H2,1H3,(H,32,34)(H,33,35)
InChIKeyCWZRKHNHXQLUHP-UHFFFAOYSA-N
XLogP7.05
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.51
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 [3-amino-5-[(2-methylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate?
The IUPAC name of [3-amino-5-[(2-methylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate (CID 22927146) is [3-amino-5-[(2-methylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate.
What is the SMILES notation for [3-amino-5-[(2-methylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate?
The canonical SMILES for [3-amino-5-[(2-methylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate is Cc1ccc2nc3ccccc3c(Nc3cc(N)cc(COC(=O)Nc4cc(F)cc(F)c4)c3)c2c1.
What is the InChIKey of [3-amino-5-[(2-methylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate?
The InChIKey is CWZRKHNHXQLUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4O2/c1-16-6-7-26-24(8-16)27(23-4-2-3-5-25(23)34-26)32-21-10-17(9-20(31)14-21)15-36-28(35)33-22-12-18(29)11-19(30)13-22/h2-14H,15,31H2,1H3,(H,32,34)(H,33,35).
What are the key properties of [3-amino-5-[(2-methylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate?
[3-amino-5-[(2-methylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate has a molecular weight of 484.51 g/mol, XLogP of 7.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-[(2-methylacridin-9-yl)amino]phenyl]methyl N-(3,5-difluorophenyl)carbamate is sourced from PubChem (CID 22927146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).