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

C25H21N7O2 — CID 3232941

IUPAC3-[2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile
SMILESCOc1cccc(Nc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(CCC#N)c3n2)c1
InChIInChI=1S/C25H21N7O2/c1-31-15-19(18-9-3-4-10-21(18)31)22-24(33)32(12-6-11-26)23-20(29-22)14-27-25(30-23)28-16-7-5-8-17(13-16)34-2/h3-5,7-10,13-15H,6,12H2,1-2H3,(H,27,28,30)
InChIKeyWEHHMUQJTDMBJN-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.01
Rot. Bonds6

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

3-[2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile (PubChem CID 3232941) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-[2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile
PubChem CID3232941
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name3-[2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile
SMILESCOc1cccc(Nc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(CCC#N)c3n2)c1
InChIInChI=1S/C25H21N7O2/c1-31-15-19(18-9-3-4-10-21(18)31)22-24(33)32(12-6-11-26)23-20(29-22)14-27-25(30-23)28-16-7-5-8-17(13-16)34-2/h3-5,7-10,13-15H,6,12H2,1-2H3,(H,27,28,30)
InChIKeyWEHHMUQJTDMBJN-UHFFFAOYSA-N
XLogP4.01
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile?
The IUPAC name of 3-[2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile (CID 3232941) is 3-[2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile.
What is the SMILES notation for 3-[2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile?
The canonical SMILES for 3-[2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile is COc1cccc(Nc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(CCC#N)c3n2)c1.
What is the InChIKey of 3-[2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile?
The InChIKey is WEHHMUQJTDMBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-31-15-19(18-9-3-4-10-21(18)31)22-24(33)32(12-6-11-26)23-20(29-22)14-27-25(30-23)28-16-7-5-8-17(13-16)34-2/h3-5,7-10,13-15H,6,12H2,1-2H3,(H,27,28,30).
What are the key properties of 3-[2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile?
3-[2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile has a molecular weight of 451.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyanilino)-6-(1-methylindol-3-yl)-7-oxopteridin-8-yl]propanenitrile is sourced from PubChem (CID 3232941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).