3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide

C13H14N6O2S — CID 68961646

IUPAC3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2nn(C)c3nc(N)ncc23)c1
InChIInChI=1S/C13H14N6O2S/c1-15-22(20,21)9-5-3-4-8(6-9)11-10-7-16-13(14)17-12(10)19(2)18-11/h3-7,15H,1-2H3,(H2,14,16,17)
InChIKeyNLWKXDFJVIFRPI-UHFFFAOYSA-N
MW318.36 g/mol
LogP0.52
Rot. Bonds3

About 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide

3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide (PubChem CID 68961646) has the molecular formula C13H14N6O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide
PubChem CID68961646
Molecular FormulaC13H14N6O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Name3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(-c2nn(C)c3nc(N)ncc23)c1
InChIInChI=1S/C13H14N6O2S/c1-15-22(20,21)9-5-3-4-8(6-9)11-10-7-16-13(14)17-12(10)19(2)18-11/h3-7,15H,1-2H3,(H2,14,16,17)
InChIKeyNLWKXDFJVIFRPI-UHFFFAOYSA-N
XLogP0.52
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide (CID 68961646) is 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(-c2nn(C)c3nc(N)ncc23)c1.
What is the InChIKey of 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide?
The InChIKey is NLWKXDFJVIFRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2S/c1-15-22(20,21)9-5-3-4-8(6-9)11-10-7-16-13(14)17-12(10)19(2)18-11/h3-7,15H,1-2H3,(H2,14,16,17).
What are the key properties of 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide?
3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide has a molecular weight of 318.36 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 68961646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).