5-[[(8-cyclopropyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one

C16H18N6OS — CID 23569314

IUPAC5-[[(8-cyclopropyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one
SMILESCSc1nc(NCc2ccc(=O)n(C)c2)n2ncc(C3CC3)c2n1
InChIInChI=1S/C16H18N6OS/c1-21-9-10(3-6-13(21)23)7-17-15-20-16(24-2)19-14-12(11-4-5-11)8-18-22(14)15/h3,6,8-9,11H,4-5,7H2,1-2H3,(H,17,19,20)
InChIKeyQOXPBRYOFLRQHF-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.03
Rot. Bonds5

About 5-[[(8-cyclopropyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one

5-[[(8-cyclopropyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one (PubChem CID 23569314) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 5-[[(8-cyclopropyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[[(8-cyclopropyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one
PubChem CID23569314
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name5-[[(8-cyclopropyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one
SMILESCSc1nc(NCc2ccc(=O)n(C)c2)n2ncc(C3CC3)c2n1
InChIInChI=1S/C16H18N6OS/c1-21-9-10(3-6-13(21)23)7-17-15-20-16(24-2)19-14-12(11-4-5-11)8-18-22(14)15/h3,6,8-9,11H,4-5,7H2,1-2H3,(H,17,19,20)
InChIKeyQOXPBRYOFLRQHF-UHFFFAOYSA-N
XLogP2.03
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(8-cyclopropyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[[(8-cyclopropyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one (CID 23569314) is 5-[[(8-cyclopropyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[[(8-cyclopropyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[[(8-cyclopropyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one is CSc1nc(NCc2ccc(=O)n(C)c2)n2ncc(C3CC3)c2n1.
What is the InChIKey of 5-[[(8-cyclopropyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one?
The InChIKey is QOXPBRYOFLRQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-21-9-10(3-6-13(21)23)7-17-15-20-16(24-2)19-14-12(11-4-5-11)8-18-22(14)15/h3,6,8-9,11H,4-5,7H2,1-2H3,(H,17,19,20).
What are the key properties of 5-[[(8-cyclopropyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one?
5-[[(8-cyclopropyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one has a molecular weight of 342.43 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(8-cyclopropyl-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-1-methylpyridin-2-one is sourced from PubChem (CID 23569314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).