N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-6,7-dimethylpteridin-4-amine

C22H18F4N6O — CID 51000733

IUPACN-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-6,7-dimethylpteridin-4-amine
SMILESCc1nc2ncnc(NCCc3ccc(Oc4ncc(C(F)(F)F)cc4F)cc3)c2nc1C
InChIInChI=1S/C22H18F4N6O/c1-12-13(2)32-20-18(31-12)19(29-11-30-20)27-8-7-14-3-5-16(6-4-14)33-21-17(23)9-15(10-28-21)22(24,25)26/h3-6,9-11H,7-8H2,1-2H3,(H,27,29,30,32)
InChIKeyGYVFNZLZGOENMA-UHFFFAOYSA-N
MW458.42 g/mol
LogP5.04
Rot. Bonds6

About N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-6,7-dimethylpteridin-4-amine

N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-6,7-dimethylpteridin-4-amine (PubChem CID 51000733) 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]phenyl]ethyl]-6,7-dimethylpteridin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-6,7-dimethylpteridin-4-amine
PubChem CID51000733
Molecular FormulaC22H18F4N6O
Molecular Weight458.42 g/mol
Exact Mass458.15
IUPAC NameN-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-6,7-dimethylpteridin-4-amine
SMILESCc1nc2ncnc(NCCc3ccc(Oc4ncc(C(F)(F)F)cc4F)cc3)c2nc1C
InChIInChI=1S/C22H18F4N6O/c1-12-13(2)32-20-18(31-12)19(29-11-30-20)27-8-7-14-3-5-16(6-4-14)33-21-17(23)9-15(10-28-21)22(24,25)26/h3-6,9-11H,7-8H2,1-2H3,(H,27,29,30,32)
InChIKeyGYVFNZLZGOENMA-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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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-6,7-dimethylpteridin-4-amine?
The IUPAC name of N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-6,7-dimethylpteridin-4-amine (CID 51000733) is N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-6,7-dimethylpteridin-4-amine.
What is the SMILES notation for N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-6,7-dimethylpteridin-4-amine?
The canonical SMILES for N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-6,7-dimethylpteridin-4-amine is Cc1nc2ncnc(NCCc3ccc(Oc4ncc(C(F)(F)F)cc4F)cc3)c2nc1C.
What is the InChIKey of N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-6,7-dimethylpteridin-4-amine?
The InChIKey is GYVFNZLZGOENMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N6O/c1-12-13(2)32-20-18(31-12)19(29-11-30-20)27-8-7-14-3-5-16(6-4-14)33-21-17(23)9-15(10-28-21)22(24,25)26/h3-6,9-11H,7-8H2,1-2H3,(H,27,29,30,32).
What are the key properties of N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-6,7-dimethylpteridin-4-amine?
N-[2-[4-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-6,7-dimethylpteridin-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]phenyl]ethyl]-6,7-dimethylpteridin-4-amine is sourced from PubChem (CID 51000733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).