2-methyl-2-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]propanenitrile

C18H20N6OS — CID 138522925

IUPAC2-methyl-2-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]propanenitrile
SMILESCSc1ncc2c(=O)n(C(C)C)n(-c3cccc(C(C)(C)C#N)n3)c2n1
InChIInChI=1S/C18H20N6OS/c1-11(2)23-16(25)12-9-20-17(26-5)22-15(12)24(23)14-8-6-7-13(21-14)18(3,4)10-19/h6-9,11H,1-5H3
InChIKeySIMJQOBAMPYWIA-UHFFFAOYSA-N
MW368.47 g/mol
LogP3.08
Rot. Bonds4

About 2-methyl-2-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]propanenitrile

2-methyl-2-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]propanenitrile (PubChem CID 138522925) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is 2-methyl-2-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]propanenitrile
PubChem CID138522925
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name2-methyl-2-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]propanenitrile
SMILESCSc1ncc2c(=O)n(C(C)C)n(-c3cccc(C(C)(C)C#N)n3)c2n1
InChIInChI=1S/C18H20N6OS/c1-11(2)23-16(25)12-9-20-17(26-5)22-15(12)24(23)14-8-6-7-13(21-14)18(3,4)10-19/h6-9,11H,1-5H3
InChIKeySIMJQOBAMPYWIA-UHFFFAOYSA-N
XLogP3.08
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]propanenitrile?
The IUPAC name of 2-methyl-2-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]propanenitrile (CID 138522925) is 2-methyl-2-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]propanenitrile?
The canonical SMILES for 2-methyl-2-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]propanenitrile is CSc1ncc2c(=O)n(C(C)C)n(-c3cccc(C(C)(C)C#N)n3)c2n1.
What is the InChIKey of 2-methyl-2-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]propanenitrile?
The InChIKey is SIMJQOBAMPYWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c1-11(2)23-16(25)12-9-20-17(26-5)22-15(12)24(23)14-8-6-7-13(21-14)18(3,4)10-19/h6-9,11H,1-5H3.
What are the key properties of 2-methyl-2-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]propanenitrile?
2-methyl-2-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]propanenitrile has a molecular weight of 368.47 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[6-(6-methylsulfanyl-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl)-2-pyridinyl]propanenitrile is sourced from PubChem (CID 138522925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).