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

C21H24N6O — CID 42618172

IUPAC3-[cyclopropyl-[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]propanenitrile
SMILESCOc1ccc(-c2c(C)nn3c(N(CCC#N)C4CC4)nc(C)nc23)c(C)c1
InChIInChI=1S/C21H24N6O/c1-13-12-17(28-4)8-9-18(13)19-14(2)25-27-20(19)23-15(3)24-21(27)26(11-5-10-22)16-6-7-16/h8-9,12,16H,5-7,11H2,1-4H3
InChIKeyTYRWITFDDYPZEI-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.61
Rot. Bonds6

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

3-[cyclopropyl-[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]propanenitrile (PubChem CID 42618172) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[cyclopropyl-[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[cyclopropyl-[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]propanenitrile
PubChem CID42618172
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name3-[cyclopropyl-[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]propanenitrile
SMILESCOc1ccc(-c2c(C)nn3c(N(CCC#N)C4CC4)nc(C)nc23)c(C)c1
InChIInChI=1S/C21H24N6O/c1-13-12-17(28-4)8-9-18(13)19-14(2)25-27-20(19)23-15(3)24-21(27)26(11-5-10-22)16-6-7-16/h8-9,12,16H,5-7,11H2,1-4H3
InChIKeyTYRWITFDDYPZEI-UHFFFAOYSA-N
XLogP3.61
TPSA79.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]propanenitrile?
The IUPAC name of 3-[cyclopropyl-[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]propanenitrile (CID 42618172) is 3-[cyclopropyl-[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]propanenitrile.
What is the SMILES notation for 3-[cyclopropyl-[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]propanenitrile?
The canonical SMILES for 3-[cyclopropyl-[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]propanenitrile is COc1ccc(-c2c(C)nn3c(N(CCC#N)C4CC4)nc(C)nc23)c(C)c1.
What is the InChIKey of 3-[cyclopropyl-[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]propanenitrile?
The InChIKey is TYRWITFDDYPZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-13-12-17(28-4)8-9-18(13)19-14(2)25-27-20(19)23-15(3)24-21(27)26(11-5-10-22)16-6-7-16/h8-9,12,16H,5-7,11H2,1-4H3.
What are the key properties of 3-[cyclopropyl-[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]propanenitrile?
3-[cyclopropyl-[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]propanenitrile has a molecular weight of 376.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[8-(4-methoxy-2-methylphenyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]propanenitrile is sourced from PubChem (CID 42618172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).