1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C13H13N5O2S — CID 58269223

IUPAC1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(-c2ccc(S(C)(=O)=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C13H13N5O2S/c1-18-13-10(12(14)15-7-16-13)11(17-18)8-3-5-9(6-4-8)21(2,19)20/h3-7H,1-2H3,(H2,14,15,16)
InChIKeyMEMFCRWQESTFSJ-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.02
Rot. Bonds2

About 1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 58269223) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID58269223
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(-c2ccc(S(C)(=O)=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C13H13N5O2S/c1-18-13-10(12(14)15-7-16-13)11(17-18)8-3-5-9(6-4-8)21(2,19)20/h3-7H,1-2H3,(H2,14,15,16)
InChIKeyMEMFCRWQESTFSJ-UHFFFAOYSA-N
XLogP1.02
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 58269223) is 1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is Cn1nc(-c2ccc(S(C)(=O)=O)cc2)c2c(N)ncnc21.
What is the InChIKey of 1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MEMFCRWQESTFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-18-13-10(12(14)15-7-16-13)11(17-18)8-3-5-9(6-4-8)21(2,19)20/h3-7H,1-2H3,(H2,14,15,16).
What are the key properties of 1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 303.35 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 58269223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).