4-chloro-3-(2-methylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine

C13H11ClN4S — CID 143098667

IUPAC4-chloro-3-(2-methylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCSc1nc(Cl)c2c(-c3ccccc3C)[nH]nc2n1
InChIInChI=1S/C13H11ClN4S/c1-7-5-3-4-6-8(7)10-9-11(14)15-13(19-2)16-12(9)18-17-10/h3-6H,1-2H3,(H,15,16,17,18)
InChIKeyGVRRJXYWADWZTH-UHFFFAOYSA-N
MW290.78 g/mol
LogP3.70
Rot. Bonds2

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

4-chloro-3-(2-methylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 143098667) has the molecular formula C13H11ClN4S and a molecular weight of 290.78 g/mol. Its IUPAC name is 4-chloro-3-(2-methylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-3-(2-methylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID143098667
Molecular FormulaC13H11ClN4S
Molecular Weight290.78 g/mol
Exact Mass290.04
IUPAC Name4-chloro-3-(2-methylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCSc1nc(Cl)c2c(-c3ccccc3C)[nH]nc2n1
InChIInChI=1S/C13H11ClN4S/c1-7-5-3-4-6-8(7)10-9-11(14)15-13(19-2)16-12(9)18-17-10/h3-6H,1-2H3,(H,15,16,17,18)
InChIKeyGVRRJXYWADWZTH-UHFFFAOYSA-N
XLogP3.70
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-methylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-3-(2-methylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine (CID 143098667) is 4-chloro-3-(2-methylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-3-(2-methylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-3-(2-methylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine is CSc1nc(Cl)c2c(-c3ccccc3C)[nH]nc2n1.
What is the InChIKey of 4-chloro-3-(2-methylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is GVRRJXYWADWZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4S/c1-7-5-3-4-6-8(7)10-9-11(14)15-13(19-2)16-12(9)18-17-10/h3-6H,1-2H3,(H,15,16,17,18).
What are the key properties of 4-chloro-3-(2-methylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
4-chloro-3-(2-methylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 290.78 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-methylphenyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 143098667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).