6-chloro-1-(2-methylsulfonylethyl)pyrazolo[3,4-d]pyrimidine

C8H9ClN4O2S — CID 165171856

IUPAC6-chloro-1-(2-methylsulfonylethyl)pyrazolo[3,4-d]pyrimidine
SMILESCS(=O)(=O)CCn1ncc2cnc(Cl)nc21
InChIInChI=1S/C8H9ClN4O2S/c1-16(14,15)3-2-13-7-6(5-11-13)4-10-8(9)12-7/h4-5H,2-3H2,1H3
InChIKeyYLBFZUJHNRSYJB-UHFFFAOYSA-N
MW260.71 g/mol
LogP0.52
Rot. Bonds3

About 6-chloro-1-(2-methylsulfonylethyl)pyrazolo[3,4-d]pyrimidine

6-chloro-1-(2-methylsulfonylethyl)pyrazolo[3,4-d]pyrimidine (PubChem CID 165171856) has the molecular formula C8H9ClN4O2S and a molecular weight of 260.71 g/mol. Its IUPAC name is 6-chloro-1-(2-methylsulfonylethyl)pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-chloro-1-(2-methylsulfonylethyl)pyrazolo[3,4-d]pyrimidine
PubChem CID165171856
Molecular FormulaC8H9ClN4O2S
Molecular Weight260.71 g/mol
Exact Mass260.01
IUPAC Name6-chloro-1-(2-methylsulfonylethyl)pyrazolo[3,4-d]pyrimidine
SMILESCS(=O)(=O)CCn1ncc2cnc(Cl)nc21
InChIInChI=1S/C8H9ClN4O2S/c1-16(14,15)3-2-13-7-6(5-11-13)4-10-8(9)12-7/h4-5H,2-3H2,1H3
InChIKeyYLBFZUJHNRSYJB-UHFFFAOYSA-N
XLogP0.52
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.71
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2-methylsulfonylethyl)pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-chloro-1-(2-methylsulfonylethyl)pyrazolo[3,4-d]pyrimidine (CID 165171856) is 6-chloro-1-(2-methylsulfonylethyl)pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-chloro-1-(2-methylsulfonylethyl)pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-chloro-1-(2-methylsulfonylethyl)pyrazolo[3,4-d]pyrimidine is CS(=O)(=O)CCn1ncc2cnc(Cl)nc21.
What is the InChIKey of 6-chloro-1-(2-methylsulfonylethyl)pyrazolo[3,4-d]pyrimidine?
The InChIKey is YLBFZUJHNRSYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O2S/c1-16(14,15)3-2-13-7-6(5-11-13)4-10-8(9)12-7/h4-5H,2-3H2,1H3.
What are the key properties of 6-chloro-1-(2-methylsulfonylethyl)pyrazolo[3,4-d]pyrimidine?
6-chloro-1-(2-methylsulfonylethyl)pyrazolo[3,4-d]pyrimidine has a molecular weight of 260.71 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(2-methylsulfonylethyl)pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 165171856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).