3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine

C25H23ClF3N4P — CID 170449424

IUPAC3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine
SMILESCCC(Nc1c(Cl)c(C)nc2cc(F)c(-c3cnc(P(C)C)nc3)cc12)c1cccc(F)c1F
InChIInChI=1S/C25H23ClF3N4P/c1-5-20(15-7-6-8-18(27)23(15)29)33-24-17-9-16(14-11-30-25(31-12-14)34(3)4)19(28)10-21(17)32-13(2)22(24)26/h6-12,20H,5H2,1-4H3,(H,32,33)
InChIKeyQUGIRWWCYBSOIE-UHFFFAOYSA-N
MW502.91 g/mol
LogP7.00
Rot. Bonds6

About 3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine

3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine (PubChem CID 170449424) has the molecular formula C25H23ClF3N4P and a molecular weight of 502.91 g/mol. Its IUPAC name is 3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine.

Molecular Properties

Compound Name3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine
PubChem CID170449424
Molecular FormulaC25H23ClF3N4P
Molecular Weight502.91 g/mol
Exact Mass502.13
IUPAC Name3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine
SMILESCCC(Nc1c(Cl)c(C)nc2cc(F)c(-c3cnc(P(C)C)nc3)cc12)c1cccc(F)c1F
InChIInChI=1S/C25H23ClF3N4P/c1-5-20(15-7-6-8-18(27)23(15)29)33-24-17-9-16(14-11-30-25(31-12-14)34(3)4)19(28)10-21(17)32-13(2)22(24)26/h6-12,20H,5H2,1-4H3,(H,32,33)
InChIKeyQUGIRWWCYBSOIE-UHFFFAOYSA-N
XLogP7.00
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.91
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine?
The IUPAC name of 3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine (CID 170449424) is 3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine.
What is the SMILES notation for 3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine?
The canonical SMILES for 3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine is CCC(Nc1c(Cl)c(C)nc2cc(F)c(-c3cnc(P(C)C)nc3)cc12)c1cccc(F)c1F.
What is the InChIKey of 3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine?
The InChIKey is QUGIRWWCYBSOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N4P/c1-5-20(15-7-6-8-18(27)23(15)29)33-24-17-9-16(14-11-30-25(31-12-14)34(3)4)19(28)10-21(17)32-13(2)22(24)26/h6-12,20H,5H2,1-4H3,(H,32,33).
What are the key properties of 3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine?
3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine has a molecular weight of 502.91 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine is sourced from PubChem (CID 170449424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).