4-(2,4-dimethylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

C15H13N5S — CID 71453186

IUPAC4-(2,4-dimethylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCSc1nc(-c2ccc(C)cc2C)c2c(C#N)[nH]nc2n1
InChIInChI=1S/C15H13N5S/c1-8-4-5-10(9(2)6-8)13-12-11(7-16)19-20-14(12)18-15(17-13)21-3/h4-6H,1-3H3,(H,17,18,19,20)
InChIKeyJLHANIOSKKTGST-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.23
Rot. Bonds2

About 4-(2,4-dimethylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile

4-(2,4-dimethylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 71453186) has the molecular formula C15H13N5S and a molecular weight of 295.37 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
PubChem CID71453186
Molecular FormulaC15H13N5S
Molecular Weight295.37 g/mol
Exact Mass295.09
IUPAC Name4-(2,4-dimethylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCSc1nc(-c2ccc(C)cc2C)c2c(C#N)[nH]nc2n1
InChIInChI=1S/C15H13N5S/c1-8-4-5-10(9(2)6-8)13-12-11(7-16)19-20-14(12)18-15(17-13)21-3/h4-6H,1-3H3,(H,17,18,19,20)
InChIKeyJLHANIOSKKTGST-UHFFFAOYSA-N
XLogP3.23
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 4-(2,4-dimethylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 71453186) is 4-(2,4-dimethylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 4-(2,4-dimethylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is CSc1nc(-c2ccc(C)cc2C)c2c(C#N)[nH]nc2n1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The InChIKey is JLHANIOSKKTGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5S/c1-8-4-5-10(9(2)6-8)13-12-11(7-16)19-20-14(12)18-15(17-13)21-3/h4-6H,1-3H3,(H,17,18,19,20).
What are the key properties of 4-(2,4-dimethylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
4-(2,4-dimethylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 295.37 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 71453186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).