3-[[8-(2,4-dimethoxy-6-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-ethylamino]propanenitrile

C21H26N6O2 — CID 42618191

IUPAC3-[[8-(2,4-dimethoxy-6-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-ethylamino]propanenitrile
SMILESCCN(CCC#N)c1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIInChI=1S/C21H26N6O2/c1-7-26(10-8-9-22)21-24-15(4)23-20-19(14(3)25-27(20)21)18-13(2)11-16(28-5)12-17(18)29-6/h11-12H,7-8,10H2,1-6H3
InChIKeyUHRWNQOBFGJGIV-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.47
Rot. Bonds7

About 3-[[8-(2,4-dimethoxy-6-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-ethylamino]propanenitrile

3-[[8-(2,4-dimethoxy-6-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-ethylamino]propanenitrile (PubChem CID 42618191) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[[8-(2,4-dimethoxy-6-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[[8-(2,4-dimethoxy-6-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-ethylamino]propanenitrile
PubChem CID42618191
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name3-[[8-(2,4-dimethoxy-6-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-ethylamino]propanenitrile
SMILESCCN(CCC#N)c1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12
InChIInChI=1S/C21H26N6O2/c1-7-26(10-8-9-22)21-24-15(4)23-20-19(14(3)25-27(20)21)18-13(2)11-16(28-5)12-17(18)29-6/h11-12H,7-8,10H2,1-6H3
InChIKeyUHRWNQOBFGJGIV-UHFFFAOYSA-N
XLogP3.47
TPSA88.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[[8-(2,4-dimethoxy-6-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-ethylamino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[8-(2,4-dimethoxy-6-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-ethylamino]propanenitrile?
The IUPAC name of 3-[[8-(2,4-dimethoxy-6-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-ethylamino]propanenitrile (CID 42618191) is 3-[[8-(2,4-dimethoxy-6-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-ethylamino]propanenitrile.
What is the SMILES notation for 3-[[8-(2,4-dimethoxy-6-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-ethylamino]propanenitrile?
The canonical SMILES for 3-[[8-(2,4-dimethoxy-6-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-ethylamino]propanenitrile is CCN(CCC#N)c1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12.
What is the InChIKey of 3-[[8-(2,4-dimethoxy-6-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-ethylamino]propanenitrile?
The InChIKey is UHRWNQOBFGJGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-7-26(10-8-9-22)21-24-15(4)23-20-19(14(3)25-27(20)21)18-13(2)11-16(28-5)12-17(18)29-6/h11-12H,7-8,10H2,1-6H3.
What are the key properties of 3-[[8-(2,4-dimethoxy-6-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-ethylamino]propanenitrile?
3-[[8-(2,4-dimethoxy-6-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-ethylamino]propanenitrile has a molecular weight of 394.48 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(2,4-dimethoxy-6-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-ethylamino]propanenitrile is sourced from PubChem (CID 42618191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).