3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile

C25H22ClFN5OP — CID 174215598

IUPAC3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
SMILESCc1nc2ccc(-c3cnc(P(C)(C)=O)nc3)cc2c(NC(C)c2cc(C#N)ccc2F)c1Cl
InChIInChI=1S/C25H22ClFN5OP/c1-14(19-9-16(11-28)5-7-21(19)27)32-24-20-10-17(6-8-22(20)31-15(2)23(24)26)18-12-29-25(30-13-18)34(3,4)33/h5-10,12-14H,1-4H3,(H,31,32)
InChIKeyNHMUZBMCMXDMOH-UHFFFAOYSA-N
MW493.91 g/mol
LogP6.09
Rot. Bonds5

About 3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile

3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile (PubChem CID 174215598) has the molecular formula C25H22ClFN5OP and a molecular weight of 493.91 g/mol. Its IUPAC name is 3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
PubChem CID174215598
Molecular FormulaC25H22ClFN5OP
Molecular Weight493.91 g/mol
Exact Mass493.12
IUPAC Name3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
SMILESCc1nc2ccc(-c3cnc(P(C)(C)=O)nc3)cc2c(NC(C)c2cc(C#N)ccc2F)c1Cl
InChIInChI=1S/C25H22ClFN5OP/c1-14(19-9-16(11-28)5-7-21(19)27)32-24-20-10-17(6-8-22(20)31-15(2)23(24)26)18-12-29-25(30-13-18)34(3,4)33/h5-10,12-14H,1-4H3,(H,31,32)
InChIKeyNHMUZBMCMXDMOH-UHFFFAOYSA-N
XLogP6.09
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.91
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 174227490
3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 170444883
3-[(1R)-1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4,5-difluorobenzonitrile
CID 170445857
2-[5-[3-chloro-4-[[(1R)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 135286522
3-[1-[[3-chloro-6-(6-dimethylphosphoryl-4-methyl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 174227553
1-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]ethanone
CID 126531856
[3-[1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]carbamic acid
CID 126532152
2-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenyl]propane-1,2-diol
CID 126531233
3-[1-[[3-chloro-7-fluoro-2-methyl-6-(2-oxo-1H-pyrimidin-5-yl)-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile;ethane
CID 164574597
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
2-[5-[3-chloro-4-[[(1R)-1-[2-fluoro-5-(2-methylphenyl)phenyl]ethyl]amino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126531528
3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine
CID 170444845

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile (CID 174215598) is 3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile is Cc1nc2ccc(-c3cnc(P(C)(C)=O)nc3)cc2c(NC(C)c2cc(C#N)ccc2F)c1Cl.
What is the InChIKey of 3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile?
The InChIKey is NHMUZBMCMXDMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN5OP/c1-14(19-9-16(11-28)5-7-21(19)27)32-24-20-10-17(6-8-22(20)31-15(2)23(24)26)18-12-29-25(30-13-18)34(3,4)33/h5-10,12-14H,1-4H3,(H,31,32).
What are the key properties of 3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile?
3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile has a molecular weight of 493.91 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 174215598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).