3-[[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-propylamino]propanenitrile

C21H26N6O — CID 42618171

IUPAC3-[[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-propylamino]propanenitrile
SMILESCCCN(CCC#N)c1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIInChI=1S/C21H26N6O/c1-6-11-26(12-7-10-22)21-24-16(4)23-20-19(15(3)25-27(20)21)18-9-8-17(28-5)13-14(18)2/h8-9,13H,6-7,11-12H2,1-5H3
InChIKeyPVZGADJXSBADEX-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.86
Rot. Bonds7

About 3-[[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-propylamino]propanenitrile

3-[[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-propylamino]propanenitrile (PubChem CID 42618171) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-[[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-propylamino]propanenitrile.

Molecular Properties

Compound Name3-[[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-propylamino]propanenitrile
PubChem CID42618171
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name3-[[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-propylamino]propanenitrile
SMILESCCCN(CCC#N)c1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12
InChIInChI=1S/C21H26N6O/c1-6-11-26(12-7-10-22)21-24-16(4)23-20-19(15(3)25-27(20)21)18-9-8-17(28-5)13-14(18)2/h8-9,13H,6-7,11-12H2,1-5H3
InChIKeyPVZGADJXSBADEX-UHFFFAOYSA-N
XLogP3.86
TPSA79.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-propylamino]propanenitrile?
The IUPAC name of 3-[[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-propylamino]propanenitrile (CID 42618171) is 3-[[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-propylamino]propanenitrile.
What is the SMILES notation for 3-[[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-propylamino]propanenitrile?
The canonical SMILES for 3-[[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-propylamino]propanenitrile is CCCN(CCC#N)c1nc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12.
What is the InChIKey of 3-[[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-propylamino]propanenitrile?
The InChIKey is PVZGADJXSBADEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-6-11-26(12-7-10-22)21-24-16(4)23-20-19(15(3)25-27(20)21)18-9-8-17(28-5)13-14(18)2/h8-9,13H,6-7,11-12H2,1-5H3.
What are the key properties of 3-[[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-propylamino]propanenitrile?
3-[[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-propylamino]propanenitrile has a molecular weight of 378.48 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-propylamino]propanenitrile is sourced from PubChem (CID 42618171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).