3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine

C26H25ClF2N3O2P — CID 170438109

IUPAC3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine
SMILESCc1nc2cc(F)c(-c3ccc(OCP(C)(C)=O)nc3)cc2c(NC(C)c2ccccc2F)c1Cl
InChIInChI=1S/C26H25ClF2N3O2P/c1-15(18-7-5-6-8-21(18)28)32-26-20-11-19(22(29)12-23(20)31-16(2)25(26)27)17-9-10-24(30-13-17)34-14-35(3,4)33/h5-13,15H,14H2,1-4H3,(H,31,32)
InChIKeyFBVYVGNZIJBTAX-UHFFFAOYSA-N
MW515.93 g/mol
LogP7.67
Rot. Bonds7

About 3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine

3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine (PubChem CID 170438109) has the molecular formula C26H25ClF2N3O2P and a molecular weight of 515.93 g/mol. Its IUPAC name is 3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine.

Molecular Properties

Compound Name3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine
PubChem CID170438109
Molecular FormulaC26H25ClF2N3O2P
Molecular Weight515.93 g/mol
Exact Mass515.13
IUPAC Name3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine
SMILESCc1nc2cc(F)c(-c3ccc(OCP(C)(C)=O)nc3)cc2c(NC(C)c2ccccc2F)c1Cl
InChIInChI=1S/C26H25ClF2N3O2P/c1-15(18-7-5-6-8-21(18)28)32-26-20-11-19(22(29)12-23(20)31-16(2)25(26)27)17-9-10-24(30-13-17)34-14-35(3,4)33/h5-13,15H,14H2,1-4H3,(H,31,32)
InChIKeyFBVYVGNZIJBTAX-UHFFFAOYSA-N
XLogP7.67
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.93
LogP ≤ 57.67
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-chloro-6-(2-dimethylphosphorylpyrimidin-5-yl)-7-fluoro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-methyl-1,5-naphthyridin-4-amine
CID 170444845
3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-7-fluoro-2-methyl-6-[6-(4-oxo-1,4λ5-oxaphosphinan-4-yl)-3-pyridinyl]quinolin-4-amine
CID 170445553
2-[5-[3-chloro-7-fluoro-4-[1-[2-fluoro-5-(2-hydroxyethoxy)phenyl]ethylamino]-2-methylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126530769
3-chloro-N-[1-(2-chlorophenyl)ethyl]-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-amine
CID 174227570
3-chloro-N-[1-(2,3-difluorophenyl)propyl]-6-(2-dimethylphosphanylpyrimidin-5-yl)-7-fluoro-2-methylquinolin-4-amine
CID 170449424
3-chloro-N-[1-(2,3-difluorophenyl)ethyl]-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-amine
CID 170942627
3-chloro-N-[(1R)-1-(2,3-difluorophenyl)ethyl]-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-amine
CID 170445167
1-[4-[3-chloro-7-fluoro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]-2-(methylamino)ethanol
CID 126532692
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
(2S)-2-[[3-chloro-6-(6-dimethylphosphoryl-3-pyridinyl)-7-fluoro-2-methyl-1,5-naphthyridin-4-yl]amino]-2-(2-fluorophenyl)ethanol
CID 170438220
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-dimethylphosphorylpyrimidin-5-yl)-2-methylquinolin-4-yl]amino]ethyl]-4-fluorobenzonitrile
CID 174215598

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine?
The IUPAC name of 3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine (CID 170438109) is 3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine.
What is the SMILES notation for 3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine?
The canonical SMILES for 3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine is Cc1nc2cc(F)c(-c3ccc(OCP(C)(C)=O)nc3)cc2c(NC(C)c2ccccc2F)c1Cl.
What is the InChIKey of 3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine?
The InChIKey is FBVYVGNZIJBTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N3O2P/c1-15(18-7-5-6-8-21(18)28)32-26-20-11-19(22(29)12-23(20)31-16(2)25(26)27)17-9-10-24(30-13-17)34-14-35(3,4)33/h5-13,15H,14H2,1-4H3,(H,31,32).
What are the key properties of 3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine?
3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine has a molecular weight of 515.93 g/mol, XLogP of 7.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[6-(dimethylphosphorylmethoxy)-3-pyridinyl]-7-fluoro-N-[1-(2-fluorophenyl)ethyl]-2-methylquinolin-4-amine is sourced from PubChem (CID 170438109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).