3-[6-(4-fluorophenyl)-2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile

C22H16FN5O3 — CID 3233127

IUPAC3-[6-(4-fluorophenyl)-2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile
SMILESCOc1ccc(Oc2ncc3nc(-c4ccc(F)cc4)c(=O)n(CCC#N)c3n2)cc1
InChIInChI=1S/C22H16FN5O3/c1-30-16-7-9-17(10-8-16)31-22-25-13-18-20(27-22)28(12-2-11-24)21(29)19(26-18)14-3-5-15(23)6-4-14/h3-10,13H,2,12H2,1H3
InChIKeyZFUZGEOETNSCRP-UHFFFAOYSA-N
MW417.40 g/mol
LogP3.71
Rot. Bonds6

About 3-[6-(4-fluorophenyl)-2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile

3-[6-(4-fluorophenyl)-2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile (PubChem CID 3233127) has the molecular formula C22H16FN5O3 and a molecular weight of 417.40 g/mol. Its IUPAC name is 3-[6-(4-fluorophenyl)-2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(4-fluorophenyl)-2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile
PubChem CID3233127
Molecular FormulaC22H16FN5O3
Molecular Weight417.40 g/mol
Exact Mass417.12
IUPAC Name3-[6-(4-fluorophenyl)-2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile
SMILESCOc1ccc(Oc2ncc3nc(-c4ccc(F)cc4)c(=O)n(CCC#N)c3n2)cc1
InChIInChI=1S/C22H16FN5O3/c1-30-16-7-9-17(10-8-16)31-22-25-13-18-20(27-22)28(12-2-11-24)21(29)19(26-18)14-3-5-15(23)6-4-14/h3-10,13H,2,12H2,1H3
InChIKeyZFUZGEOETNSCRP-UHFFFAOYSA-N
XLogP3.71
TPSA102.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-fluorophenyl)-2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile?
The IUPAC name of 3-[6-(4-fluorophenyl)-2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile (CID 3233127) is 3-[6-(4-fluorophenyl)-2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile.
What is the SMILES notation for 3-[6-(4-fluorophenyl)-2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile?
The canonical SMILES for 3-[6-(4-fluorophenyl)-2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile is COc1ccc(Oc2ncc3nc(-c4ccc(F)cc4)c(=O)n(CCC#N)c3n2)cc1.
What is the InChIKey of 3-[6-(4-fluorophenyl)-2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile?
The InChIKey is ZFUZGEOETNSCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O3/c1-30-16-7-9-17(10-8-16)31-22-25-13-18-20(27-22)28(12-2-11-24)21(29)19(26-18)14-3-5-15(23)6-4-14/h3-10,13H,2,12H2,1H3.
What are the key properties of 3-[6-(4-fluorophenyl)-2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile?
3-[6-(4-fluorophenyl)-2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile has a molecular weight of 417.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-fluorophenyl)-2-(4-methoxyphenoxy)-7-oxopteridin-8-yl]propanenitrile is sourced from PubChem (CID 3233127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).