1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine

C23H25ClFN5OS — CID 142033110

IUPAC1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNSc1ccc(F)cc1Cl
InChIInChI=1S/C23H25ClFN5OS/c1-31-13-10-20-29-21-22(16-6-2-3-7-18(16)28-23(21)26)30(20)12-5-4-11-27-32-19-9-8-15(25)14-17(19)24/h2-3,6-9,14,27H,4-5,10-13H2,1H3,(H2,26,28)
InChIKeyASITYTKUUBGVTI-UHFFFAOYSA-N
MW474.01 g/mol
LogP5.23
Rot. Bonds10

About 1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine

1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine (PubChem CID 142033110) has the molecular formula C23H25ClFN5OS and a molecular weight of 474.01 g/mol. Its IUPAC name is 1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Name1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine
PubChem CID142033110
Molecular FormulaC23H25ClFN5OS
Molecular Weight474.01 g/mol
Exact Mass473.15
IUPAC Name1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine
SMILESCOCCc1nc2c(N)nc3ccccc3c2n1CCCCNSc1ccc(F)cc1Cl
InChIInChI=1S/C23H25ClFN5OS/c1-31-13-10-20-29-21-22(16-6-2-3-7-18(16)28-23(21)26)30(20)12-5-4-11-27-32-19-9-8-15(25)14-17(19)24/h2-3,6-9,14,27H,4-5,10-13H2,1H3,(H2,26,28)
InChIKeyASITYTKUUBGVTI-UHFFFAOYSA-N
XLogP5.23
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.01
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine with MolForge

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Related Compounds

1-[4-[(2,6-dichlorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine
CID 142033055
1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-(2-chlorophenyl)urea;molecular hydrogen
CID 159994347
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-4-chlorobenzenesulfinamide
CID 142033161
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-2-(trifluoromethoxy)benzenesulfonamide
CID 20714058
2-butyl-1-[4-[(2,3,4,5,6-pentamethylphenyl)sulfanylamino]butyl]imidazo[4,5-c]quinolin-4-amine
CID 142033105
[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]sulfanyl-2-methylphenyl]-methoxyazanium
CID 142033082
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]benzenesulfonamide;N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3,4-dimethoxybenzenesulfonamide
CID 158474542
2-butyl-1-[4-(quinolin-8-ylsulfanylamino)butyl]imidazo[4,5-c]quinolin-4-amine
CID 142033092
N-[4-(4-amino-2-propylimidazo[4,5-c]quinolin-1-yl)butyl]-1-methoxymethanesulfonamide
CID 91001458
2-[4-amino-1-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfanylamino]butyl]imidazo[4,5-c]quinolin-2-yl]ethanol
CID 142033120
N-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-6-sulfanylidenecyclohexa-1,3-diene-1-sulfonamide
CID 87579353
1-[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl]-3-[3-(trifluoromethyl)phenyl]urea;molecular hydrogen
CID 162183695

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine?
The IUPAC name of 1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine (CID 142033110) is 1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for 1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for 1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine is COCCc1nc2c(N)nc3ccccc3c2n1CCCCNSc1ccc(F)cc1Cl.
What is the InChIKey of 1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine?
The InChIKey is ASITYTKUUBGVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5OS/c1-31-13-10-20-29-21-22(16-6-2-3-7-18(16)28-23(21)26)30(20)12-5-4-11-27-32-19-9-8-15(25)14-17(19)24/h2-3,6-9,14,27H,4-5,10-13H2,1H3,(H2,26,28).
What are the key properties of 1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine?
1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine has a molecular weight of 474.01 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-4-fluorophenyl)sulfanylamino]butyl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 142033110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).