3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile

C24H19ClF2N5P — CID 170446409

IUPAC3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile
SMILESCc1nc2cc(F)c(-c3cnc(P(C)C)nc3)cc2c(NCc2cc(C#N)ccc2F)c1Cl
InChIInChI=1S/C24H19ClF2N5P/c1-13-22(25)23(29-10-15-6-14(9-28)4-5-19(15)26)18-7-17(20(27)8-21(18)32-13)16-11-30-24(31-12-16)33(2)3/h4-8,11-12H,10H2,1-3H3,(H,29,32)
InChIKeyHINGEMIYQBPXJH-UHFFFAOYSA-N
MW481.87 g/mol
LogP5.78
Rot. Bonds5

About 3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile

3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile (PubChem CID 170446409) has the molecular formula C24H19ClF2N5P and a molecular weight of 481.87 g/mol. Its IUPAC name is 3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile
PubChem CID170446409
Molecular FormulaC24H19ClF2N5P
Molecular Weight481.87 g/mol
Exact Mass481.10
IUPAC Name3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile
SMILESCc1nc2cc(F)c(-c3cnc(P(C)C)nc3)cc2c(NCc2cc(C#N)ccc2F)c1Cl
InChIInChI=1S/C24H19ClF2N5P/c1-13-22(25)23(29-10-15-6-14(9-28)4-5-19(15)26)18-7-17(20(27)8-21(18)32-13)16-11-30-24(31-12-16)33(2)3/h4-8,11-12H,10H2,1-3H3,(H,29,32)
InChIKeyHINGEMIYQBPXJH-UHFFFAOYSA-N
XLogP5.78
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.87
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[[3-chloro-7-fluoro-2-methyl-6-(6-oxo-1H-pyridin-3-yl)quinolin-4-yl]amino]methyl]-4-fluorobenzonitrile
CID 145244630
3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine
CID 170449424
3-[[[3-chloro-6-[6-[ethyl(methyl)phosphoryl]-3-pyridinyl]-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile
CID 170447903
2-[[5-[4-[(5-bromo-2-fluorophenyl)methylamino]-3-chloro-7-fluoro-2-methylquinolin-6-yl]pyrimidin-2-yl]-[2-(methylamino)ethyl]amino]acetaldehyde
CID 145244387
3-[1-[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]-2,2-difluoroethyl]-4-fluorobenzonitrile
CID 170619263
3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 126531402
[5-(3,4-dichloro-7-fluoro-2-methylquinolin-6-yl)-2-pyridinyl]-dimethylphosphane
CID 170446520
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 62331907
4-fluoro-3-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]benzonitrile
CID 133368259
3-[[[3-chloro-7-fluoro-6-[2-(4-hydroxy-7-methylnonan-4-yl)-1H-imidazol-5-yl]-2-methyl-1,5-naphthyridin-4-yl]amino]methyl]-4-fluorobenzonitrile
CID 164574692
[5-(7,8-dichloro-3-fluoro-6-methyl-1,5-naphthyridin-2-yl)pyrimidin-2-yl]-dimethylphosphane
CID 170446076
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 43438478

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile (CID 170446409) is 3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile is Cc1nc2cc(F)c(-c3cnc(P(C)C)nc3)cc2c(NCc2cc(C#N)ccc2F)c1Cl.
What is the InChIKey of 3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile?
The InChIKey is HINGEMIYQBPXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N5P/c1-13-22(25)23(29-10-15-6-14(9-28)4-5-19(15)26)18-7-17(20(27)8-21(18)32-13)16-11-30-24(31-12-16)33(2)3/h4-8,11-12H,10H2,1-3H3,(H,29,32).
What are the key properties of 3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile?
3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile has a molecular weight of 481.87 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-chloro-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-yl]amino]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 170446409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).