6-methylsulfanyl-1,3-diphenylpyrazolo[3,4-d]pyrimidine

C18H14N4S — CID 171099009

IUPAC6-methylsulfanyl-1,3-diphenylpyrazolo[3,4-d]pyrimidine
SMILESCSc1ncc2c(-c3ccccc3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C18H14N4S/c1-23-18-19-12-15-16(13-8-4-2-5-9-13)21-22(17(15)20-18)14-10-6-3-7-11-14/h2-12H,1H3
InChIKeyHYNPPCWHMAOCTJ-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.20
Rot. Bonds3

About 6-methylsulfanyl-1,3-diphenylpyrazolo[3,4-d]pyrimidine

6-methylsulfanyl-1,3-diphenylpyrazolo[3,4-d]pyrimidine (PubChem CID 171099009) has the molecular formula C18H14N4S and a molecular weight of 318.41 g/mol. Its IUPAC name is 6-methylsulfanyl-1,3-diphenylpyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-methylsulfanyl-1,3-diphenylpyrazolo[3,4-d]pyrimidine
PubChem CID171099009
Molecular FormulaC18H14N4S
Molecular Weight318.41 g/mol
Exact Mass318.09
IUPAC Name6-methylsulfanyl-1,3-diphenylpyrazolo[3,4-d]pyrimidine
SMILESCSc1ncc2c(-c3ccccc3)nn(-c3ccccc3)c2n1
InChIInChI=1S/C18H14N4S/c1-23-18-19-12-15-16(13-8-4-2-5-9-13)21-22(17(15)20-18)14-10-6-3-7-11-14/h2-12H,1H3
InChIKeyHYNPPCWHMAOCTJ-UHFFFAOYSA-N
XLogP4.20
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-1,3-diphenylpyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-methylsulfanyl-1,3-diphenylpyrazolo[3,4-d]pyrimidine (CID 171099009) is 6-methylsulfanyl-1,3-diphenylpyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-methylsulfanyl-1,3-diphenylpyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-methylsulfanyl-1,3-diphenylpyrazolo[3,4-d]pyrimidine is CSc1ncc2c(-c3ccccc3)nn(-c3ccccc3)c2n1.
What is the InChIKey of 6-methylsulfanyl-1,3-diphenylpyrazolo[3,4-d]pyrimidine?
The InChIKey is HYNPPCWHMAOCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4S/c1-23-18-19-12-15-16(13-8-4-2-5-9-13)21-22(17(15)20-18)14-10-6-3-7-11-14/h2-12H,1H3.
What are the key properties of 6-methylsulfanyl-1,3-diphenylpyrazolo[3,4-d]pyrimidine?
6-methylsulfanyl-1,3-diphenylpyrazolo[3,4-d]pyrimidine has a molecular weight of 318.41 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-1,3-diphenylpyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 171099009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).