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

C11H15ClN4S — CID 102286121

IUPAC4-chloro-3-(2,2-dimethylpropyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCSc1nc(Cl)c2c(CC(C)(C)C)[nH]nc2n1
InChIInChI=1S/C11H15ClN4S/c1-11(2,3)5-6-7-8(12)13-10(17-4)14-9(7)16-15-6/h5H2,1-4H3,(H,13,14,15,16)
InChIKeyITOFHYXEHISCCO-UHFFFAOYSA-N
MW270.79 g/mol
LogP3.32
Rot. Bonds2

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

4-chloro-3-(2,2-dimethylpropyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 102286121) has the molecular formula C11H15ClN4S and a molecular weight of 270.79 g/mol. Its IUPAC name is 4-chloro-3-(2,2-dimethylpropyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-3-(2,2-dimethylpropyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID102286121
Molecular FormulaC11H15ClN4S
Molecular Weight270.79 g/mol
Exact Mass270.07
IUPAC Name4-chloro-3-(2,2-dimethylpropyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCSc1nc(Cl)c2c(CC(C)(C)C)[nH]nc2n1
InChIInChI=1S/C11H15ClN4S/c1-11(2,3)5-6-7-8(12)13-10(17-4)14-9(7)16-15-6/h5H2,1-4H3,(H,13,14,15,16)
InChIKeyITOFHYXEHISCCO-UHFFFAOYSA-N
XLogP3.32
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,2-dimethylpropyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 4-chloro-3-(2,2-dimethylpropyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine (CID 102286121) is 4-chloro-3-(2,2-dimethylpropyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-3-(2,2-dimethylpropyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 4-chloro-3-(2,2-dimethylpropyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine is CSc1nc(Cl)c2c(CC(C)(C)C)[nH]nc2n1.
What is the InChIKey of 4-chloro-3-(2,2-dimethylpropyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is ITOFHYXEHISCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4S/c1-11(2,3)5-6-7-8(12)13-10(17-4)14-9(7)16-15-6/h5H2,1-4H3,(H,13,14,15,16).
What are the key properties of 4-chloro-3-(2,2-dimethylpropyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
4-chloro-3-(2,2-dimethylpropyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 270.79 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,2-dimethylpropyl)-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 102286121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).