3-[2-(4-methoxyphenoxy)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile

C25H20N6O3 — CID 3235205

IUPAC3-[2-(4-methoxyphenoxy)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile
SMILESCOc1ccc(Oc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(CCC#N)c3n2)cc1
InChIInChI=1S/C25H20N6O3/c1-30-15-19(18-6-3-4-7-21(18)30)22-24(32)31(13-5-12-26)23-20(28-22)14-27-25(29-23)34-17-10-8-16(33-2)9-11-17/h3-4,6-11,14-15H,5,13H2,1-2H3
InChIKeyDWZRQJHEUIJPPG-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.06
Rot. Bonds6

About 3-[2-(4-methoxyphenoxy)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile

3-[2-(4-methoxyphenoxy)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile (PubChem CID 3235205) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenoxy)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(4-methoxyphenoxy)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile
PubChem CID3235205
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC Name3-[2-(4-methoxyphenoxy)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile
SMILESCOc1ccc(Oc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(CCC#N)c3n2)cc1
InChIInChI=1S/C25H20N6O3/c1-30-15-19(18-6-3-4-7-21(18)30)22-24(32)31(13-5-12-26)23-20(28-22)14-27-25(29-23)34-17-10-8-16(33-2)9-11-17/h3-4,6-11,14-15H,5,13H2,1-2H3
InChIKeyDWZRQJHEUIJPPG-UHFFFAOYSA-N
XLogP4.06
TPSA107.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenoxy)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile?
The IUPAC name of 3-[2-(4-methoxyphenoxy)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile (CID 3235205) is 3-[2-(4-methoxyphenoxy)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile.
What is the SMILES notation for 3-[2-(4-methoxyphenoxy)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile?
The canonical SMILES for 3-[2-(4-methoxyphenoxy)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile is COc1ccc(Oc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(CCC#N)c3n2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenoxy)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile?
The InChIKey is DWZRQJHEUIJPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3/c1-30-15-19(18-6-3-4-7-21(18)30)22-24(32)31(13-5-12-26)23-20(28-22)14-27-25(29-23)34-17-10-8-16(33-2)9-11-17/h3-4,6-11,14-15H,5,13H2,1-2H3.
What are the key properties of 3-[2-(4-methoxyphenoxy)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile?
3-[2-(4-methoxyphenoxy)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile has a molecular weight of 452.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenoxy)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile is sourced from PubChem (CID 3235205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).