N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pteridin-4-amine

C19H14F3N7O — CID 58174087

IUPACN-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pteridin-4-amine
SMILESFC(F)(F)c1ccc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)nn1
InChIInChI=1S/C19H14F3N7O/c20-19(21,22)14-5-6-15(29-28-14)30-13-3-1-12(2-4-13)7-8-24-17-16-18(27-11-26-17)25-10-9-23-16/h1-6,9-11H,7-8H2,(H,24,25,26,27)
InChIKeyWKJXLHKQDPSLQO-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.68
Rot. Bonds6

About N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pteridin-4-amine

N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pteridin-4-amine (PubChem CID 58174087) has the molecular formula C19H14F3N7O and a molecular weight of 413.36 g/mol. Its IUPAC name is N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pteridin-4-amine.

Molecular Properties

Compound NameN-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pteridin-4-amine
PubChem CID58174087
Molecular FormulaC19H14F3N7O
Molecular Weight413.36 g/mol
Exact Mass413.12
IUPAC NameN-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pteridin-4-amine
SMILESFC(F)(F)c1ccc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)nn1
InChIInChI=1S/C19H14F3N7O/c20-19(21,22)14-5-6-15(29-28-14)30-13-3-1-12(2-4-13)7-8-24-17-16-18(27-11-26-17)25-10-9-23-16/h1-6,9-11H,7-8H2,(H,24,25,26,27)
InChIKeyWKJXLHKQDPSLQO-UHFFFAOYSA-N
XLogP3.68
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pteridin-4-amine?
The IUPAC name of N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pteridin-4-amine (CID 58174087) is N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pteridin-4-amine.
What is the SMILES notation for N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pteridin-4-amine?
The canonical SMILES for N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pteridin-4-amine is FC(F)(F)c1ccc(Oc2ccc(CCNc3ncnc4nccnc34)cc2)nn1.
What is the InChIKey of N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pteridin-4-amine?
The InChIKey is WKJXLHKQDPSLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N7O/c20-19(21,22)14-5-6-15(29-28-14)30-13-3-1-12(2-4-13)7-8-24-17-16-18(27-11-26-17)25-10-9-23-16/h1-6,9-11H,7-8H2,(H,24,25,26,27).
What are the key properties of N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pteridin-4-amine?
N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pteridin-4-amine has a molecular weight of 413.36 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pteridin-4-amine is sourced from PubChem (CID 58174087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).