4-(3-chloro-4-fluoroanilino)-7-[2-(dimethylamino)ethylsulfanyl]-6-[1H-imidazol-5-yl(methyl)amino]quinoline-3-carbonitrile

C24H23ClFN7S — CID 69259782

IUPAC4-(3-chloro-4-fluoroanilino)-7-[2-(dimethylamino)ethylsulfanyl]-6-[1H-imidazol-5-yl(methyl)amino]quinoline-3-carbonitrile
SMILESCN(C)CCSc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1N(C)c1cnc[nH]1
InChIInChI=1S/C24H23ClFN7S/c1-32(2)6-7-34-22-10-20-17(9-21(22)33(3)23-13-28-14-30-23)24(15(11-27)12-29-20)31-16-4-5-19(26)18(25)8-16/h4-5,8-10,12-14H,6-7H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyFEKKOARGZZMHCX-UHFFFAOYSA-N
MW496.02 g/mol
LogP5.79
Rot. Bonds8

About 4-(3-chloro-4-fluoroanilino)-7-[2-(dimethylamino)ethylsulfanyl]-6-[1H-imidazol-5-yl(methyl)amino]quinoline-3-carbonitrile

4-(3-chloro-4-fluoroanilino)-7-[2-(dimethylamino)ethylsulfanyl]-6-[1H-imidazol-5-yl(methyl)amino]quinoline-3-carbonitrile (PubChem CID 69259782) has the molecular formula C24H23ClFN7S and a molecular weight of 496.02 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-7-[2-(dimethylamino)ethylsulfanyl]-6-[1H-imidazol-5-yl(methyl)amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-7-[2-(dimethylamino)ethylsulfanyl]-6-[1H-imidazol-5-yl(methyl)amino]quinoline-3-carbonitrile
PubChem CID69259782
Molecular FormulaC24H23ClFN7S
Molecular Weight496.02 g/mol
Exact Mass495.14
IUPAC Name4-(3-chloro-4-fluoroanilino)-7-[2-(dimethylamino)ethylsulfanyl]-6-[1H-imidazol-5-yl(methyl)amino]quinoline-3-carbonitrile
SMILESCN(C)CCSc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1N(C)c1cnc[nH]1
InChIInChI=1S/C24H23ClFN7S/c1-32(2)6-7-34-22-10-20-17(9-21(22)33(3)23-13-28-14-30-23)24(15(11-27)12-29-20)31-16-4-5-19(26)18(25)8-16/h4-5,8-10,12-14H,6-7H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyFEKKOARGZZMHCX-UHFFFAOYSA-N
XLogP5.79
TPSA83.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.02
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(3-chloro-4-fluoroanilino)-7-[2-(dimethylamino)ethylsulfanyl]-6-[1H-imidazol-5-yl(methyl)amino]quinoline-3-carbonitrile with MolForge

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Related Compounds

4-(3-chloro-4-fluoroanilino)-6-ethoxyquinoline-3-carbonitrile
CID 27655777
4-(3-chloro-4-fluoroanilino)-6-ethylquinoline-3-carbonitrile;hydrochloride
CID 45283835
N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-2-(dimethylamino)but-2-enamide
CID 141032657
4-(3-chloro-4-fluoroanilino)-6-[(4-cyanophenyl)methylamino]quinoline-3-carbonitrile
CID 69258656
N-[5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-3-pyridinyl]-2-(dimethylamino)ethanesulfonamide
CID 137371064
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 6445562
(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-hydroxyquinolin-6-yl]-4-[2-hydroxyethyl(methyl)amino]but-2-enamide
CID 136590770
4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile
CID 69259031
4-(3-chloro-4-fluoroanilino)-6-[(E)-5-[(4-fluorophenyl)methyl-methylamino]-2-oxopent-3-enyl]-7-methylquinoline-3-carbonitrile
CID 158337879
6-chloro-4-(4-fluoroanilino)quinoline-3-carbonitrile
CID 50768733
4-(3-chloro-4-methoxyanilino)-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 146055597
4-(3-chloro-4-fluoroanilino)-6-[(pyridin-3-ylamino)methyl]-1,7-naphthyridine-3-carbonitrile
CID 73011300

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-7-[2-(dimethylamino)ethylsulfanyl]-6-[1H-imidazol-5-yl(methyl)amino]quinoline-3-carbonitrile?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-7-[2-(dimethylamino)ethylsulfanyl]-6-[1H-imidazol-5-yl(methyl)amino]quinoline-3-carbonitrile (CID 69259782) is 4-(3-chloro-4-fluoroanilino)-7-[2-(dimethylamino)ethylsulfanyl]-6-[1H-imidazol-5-yl(methyl)amino]quinoline-3-carbonitrile.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-7-[2-(dimethylamino)ethylsulfanyl]-6-[1H-imidazol-5-yl(methyl)amino]quinoline-3-carbonitrile?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-7-[2-(dimethylamino)ethylsulfanyl]-6-[1H-imidazol-5-yl(methyl)amino]quinoline-3-carbonitrile is CN(C)CCSc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1N(C)c1cnc[nH]1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-7-[2-(dimethylamino)ethylsulfanyl]-6-[1H-imidazol-5-yl(methyl)amino]quinoline-3-carbonitrile?
The InChIKey is FEKKOARGZZMHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7S/c1-32(2)6-7-34-22-10-20-17(9-21(22)33(3)23-13-28-14-30-23)24(15(11-27)12-29-20)31-16-4-5-19(26)18(25)8-16/h4-5,8-10,12-14H,6-7H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-7-[2-(dimethylamino)ethylsulfanyl]-6-[1H-imidazol-5-yl(methyl)amino]quinoline-3-carbonitrile?
4-(3-chloro-4-fluoroanilino)-7-[2-(dimethylamino)ethylsulfanyl]-6-[1H-imidazol-5-yl(methyl)amino]quinoline-3-carbonitrile has a molecular weight of 496.02 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-7-[2-(dimethylamino)ethylsulfanyl]-6-[1H-imidazol-5-yl(methyl)amino]quinoline-3-carbonitrile is sourced from PubChem (CID 69259782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).