N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dimethylphenyl]ethyl]pteridin-4-amine

C22H18F4N6O — CID 51000645

IUPACN-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dimethylphenyl]ethyl]pteridin-4-amine
SMILESCc1c(CCNc2ncnc3nccnc23)ccc(Oc2ncc(C(F)(F)F)cc2F)c1C
InChIInChI=1S/C22H18F4N6O/c1-12-13(2)17(33-21-16(23)9-15(10-30-21)22(24,25)26)4-3-14(12)5-6-28-19-18-20(32-11-31-19)29-8-7-27-18/h3-4,7-11H,5-6H2,1-2H3,(H,28,29,31,32)
InChIKeyWZUYDZNUIWWCOJ-UHFFFAOYSA-N
MW458.42 g/mol
LogP5.04
Rot. Bonds6

About N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dimethylphenyl]ethyl]pteridin-4-amine

N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dimethylphenyl]ethyl]pteridin-4-amine (PubChem CID 51000645) has the molecular formula C22H18F4N6O and a molecular weight of 458.42 g/mol. Its IUPAC name is N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dimethylphenyl]ethyl]pteridin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dimethylphenyl]ethyl]pteridin-4-amine
PubChem CID51000645
Molecular FormulaC22H18F4N6O
Molecular Weight458.42 g/mol
Exact Mass458.15
IUPAC NameN-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dimethylphenyl]ethyl]pteridin-4-amine
SMILESCc1c(CCNc2ncnc3nccnc23)ccc(Oc2ncc(C(F)(F)F)cc2F)c1C
InChIInChI=1S/C22H18F4N6O/c1-12-13(2)17(33-21-16(23)9-15(10-30-21)22(24,25)26)4-3-14(12)5-6-28-19-18-20(32-11-31-19)29-8-7-27-18/h3-4,7-11H,5-6H2,1-2H3,(H,28,29,31,32)
InChIKeyWZUYDZNUIWWCOJ-UHFFFAOYSA-N
XLogP5.04
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.42
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2,3-Dimethylphenoxy)-4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]pyrimidine
CID 18536630
6-(3,4-Dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pteridin-2-amine
CID 11488363
6-isoquinolin-5-yl-2-methoxy-N-[2-(4-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 11668164
Pyrido[2,3-d]pyrimidine-2,4-diamine, N4-methyl-7-[2-phenoxy-6-(trifluoromethyl)phenyl]-
CID 12001105
2-(3,4-Dimethyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 18536615
N-[(1R)-1-(4-fluorophenyl)ethyl]-6-(2-methoxyethoxy)-2-methylpyrido[3,4-d]pyrimidin-4-amine
CID 146197393
6-[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-2-benzylpyrimidin-4-amine
CID 76900002
4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]-N,6-dimethylpyrimidin-2-amine
CID 90310615
2-[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]quinazolin-4-amine
CID 90310913
2-[2-[4-(5-Aminopyrazin-2-yl)-3-fluorophenyl]-5-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 90312726
5-[3-Fluoro-2''-(pyrimidin-2-yloxy)-4''-(trifluoromethyl)biphenyl-4-yl]pyrazin-2-amine
CID 90312947
US11420968, Example F42
CID 156069920

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dimethylphenyl]ethyl]pteridin-4-amine?
The IUPAC name of N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dimethylphenyl]ethyl]pteridin-4-amine (CID 51000645) is N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dimethylphenyl]ethyl]pteridin-4-amine.
What is the SMILES notation for N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dimethylphenyl]ethyl]pteridin-4-amine?
The canonical SMILES for N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dimethylphenyl]ethyl]pteridin-4-amine is Cc1c(CCNc2ncnc3nccnc23)ccc(Oc2ncc(C(F)(F)F)cc2F)c1C.
What is the InChIKey of N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dimethylphenyl]ethyl]pteridin-4-amine?
The InChIKey is WZUYDZNUIWWCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6O/c1-12-13(2)17(33-21-16(23)9-15(10-30-21)22(24,25)26)4-3-14(12)5-6-28-19-18-20(32-11-31-19)29-8-7-27-18/h3-4,7-11H,5-6H2,1-2H3,(H,28,29,31,32).
What are the key properties of N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dimethylphenyl]ethyl]pteridin-4-amine?
N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dimethylphenyl]ethyl]pteridin-4-amine has a molecular weight of 458.42 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dimethylphenyl]ethyl]pteridin-4-amine is sourced from PubChem (CID 51000645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).