[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(3,5-difluorophenyl)carbamate

C27H20F2N4O2 — CID 22927141

IUPAC[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(3,5-difluorophenyl)carbamate
SMILESNc1cc(COC(=O)Nc2cc(F)cc(F)c2)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C27H20F2N4O2/c28-17-11-18(29)13-21(12-17)32-27(34)35-15-16-9-19(30)14-20(10-16)31-26-22-5-1-3-7-24(22)33-25-8-4-2-6-23(25)26/h1-14H,15,30H2,(H,31,33)(H,32,34)
InChIKeyPDBZORRZYZYZBL-UHFFFAOYSA-N
MW470.48 g/mol
LogP6.74
Rot. Bonds5

About [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(3,5-difluorophenyl)carbamate

[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(3,5-difluorophenyl)carbamate (PubChem CID 22927141) has the molecular formula C27H20F2N4O2 and a molecular weight of 470.48 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(3,5-difluorophenyl)carbamate.

Molecular Properties

Compound Name[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(3,5-difluorophenyl)carbamate
PubChem CID22927141
Molecular FormulaC27H20F2N4O2
Molecular Weight470.48 g/mol
Exact Mass470.16
IUPAC Name[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(3,5-difluorophenyl)carbamate
SMILESNc1cc(COC(=O)Nc2cc(F)cc(F)c2)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C27H20F2N4O2/c28-17-11-18(29)13-21(12-17)32-27(34)35-15-16-9-19(30)14-20(10-16)31-26-22-5-1-3-7-24(22)33-25-8-4-2-6-23(25)26/h1-14H,15,30H2,(H,31,33)(H,32,34)
InChIKeyPDBZORRZYZYZBL-UHFFFAOYSA-N
XLogP6.74
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 56.74
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-(acridin-9-ylamino)-5-aminophenyl]methyl N-(3,5-difluorophenyl)carbamate?
The IUPAC name of [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(3,5-difluorophenyl)carbamate (CID 22927141) is [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(3,5-difluorophenyl)carbamate.
What is the SMILES notation for [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(3,5-difluorophenyl)carbamate?
The canonical SMILES for [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(3,5-difluorophenyl)carbamate is Nc1cc(COC(=O)Nc2cc(F)cc(F)c2)cc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(3,5-difluorophenyl)carbamate?
The InChIKey is PDBZORRZYZYZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O2/c28-17-11-18(29)13-21(12-17)32-27(34)35-15-16-9-19(30)14-20(10-16)31-26-22-5-1-3-7-24(22)33-25-8-4-2-6-23(25)26/h1-14H,15,30H2,(H,31,33)(H,32,34).
What are the key properties of [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(3,5-difluorophenyl)carbamate?
[3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(3,5-difluorophenyl)carbamate has a molecular weight of 470.48 g/mol, XLogP of 6.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acridin-9-ylamino)-5-aminophenyl]methyl N-(3,5-difluorophenyl)carbamate is sourced from PubChem (CID 22927141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).