3-[2-(4-methoxyphenoxy)-7-oxo-6-phenylpteridin-8-yl]propanenitrile

C22H17N5O3 — CID 3232924

IUPAC3-[2-(4-methoxyphenoxy)-7-oxo-6-phenylpteridin-8-yl]propanenitrile
SMILESCOc1ccc(Oc2ncc3nc(-c4ccccc4)c(=O)n(CCC#N)c3n2)cc1
InChIInChI=1S/C22H17N5O3/c1-29-16-8-10-17(11-9-16)30-22-24-14-18-20(26-22)27(13-5-12-23)21(28)19(25-18)15-6-3-2-4-7-15/h2-4,6-11,14H,5,13H2,1H3
InChIKeyRUQRPJTYOXICFA-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.57
Rot. Bonds6

About 3-[2-(4-methoxyphenoxy)-7-oxo-6-phenylpteridin-8-yl]propanenitrile

3-[2-(4-methoxyphenoxy)-7-oxo-6-phenylpteridin-8-yl]propanenitrile (PubChem CID 3232924) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenoxy)-7-oxo-6-phenylpteridin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(4-methoxyphenoxy)-7-oxo-6-phenylpteridin-8-yl]propanenitrile
PubChem CID3232924
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Name3-[2-(4-methoxyphenoxy)-7-oxo-6-phenylpteridin-8-yl]propanenitrile
SMILESCOc1ccc(Oc2ncc3nc(-c4ccccc4)c(=O)n(CCC#N)c3n2)cc1
InChIInChI=1S/C22H17N5O3/c1-29-16-8-10-17(11-9-16)30-22-24-14-18-20(26-22)27(13-5-12-23)21(28)19(25-18)15-6-3-2-4-7-15/h2-4,6-11,14H,5,13H2,1H3
InChIKeyRUQRPJTYOXICFA-UHFFFAOYSA-N
XLogP3.57
TPSA102.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenoxy)-7-oxo-6-phenylpteridin-8-yl]propanenitrile?
The IUPAC name of 3-[2-(4-methoxyphenoxy)-7-oxo-6-phenylpteridin-8-yl]propanenitrile (CID 3232924) is 3-[2-(4-methoxyphenoxy)-7-oxo-6-phenylpteridin-8-yl]propanenitrile.
What is the SMILES notation for 3-[2-(4-methoxyphenoxy)-7-oxo-6-phenylpteridin-8-yl]propanenitrile?
The canonical SMILES for 3-[2-(4-methoxyphenoxy)-7-oxo-6-phenylpteridin-8-yl]propanenitrile is COc1ccc(Oc2ncc3nc(-c4ccccc4)c(=O)n(CCC#N)c3n2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenoxy)-7-oxo-6-phenylpteridin-8-yl]propanenitrile?
The InChIKey is RUQRPJTYOXICFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3/c1-29-16-8-10-17(11-9-16)30-22-24-14-18-20(26-22)27(13-5-12-23)21(28)19(25-18)15-6-3-2-4-7-15/h2-4,6-11,14H,5,13H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenoxy)-7-oxo-6-phenylpteridin-8-yl]propanenitrile?
3-[2-(4-methoxyphenoxy)-7-oxo-6-phenylpteridin-8-yl]propanenitrile has a molecular weight of 399.41 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenoxy)-7-oxo-6-phenylpteridin-8-yl]propanenitrile is sourced from PubChem (CID 3232924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).