3-bromo-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidine

C7H7BrN4S — CID 21098054

IUPAC3-bromo-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidine
SMILESCSc1ncc2c(Br)nn(C)c2n1
InChIInChI=1S/C7H7BrN4S/c1-12-6-4(5(8)11-12)3-9-7(10-6)13-2/h3H,1-2H3
InChIKeyAGHFFRAGILDXOO-UHFFFAOYSA-N
MW259.13 g/mol
LogP1.85
Rot. Bonds1

About 3-bromo-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidine

3-bromo-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidine (PubChem CID 21098054) has the molecular formula C7H7BrN4S and a molecular weight of 259.13 g/mol. Its IUPAC name is 3-bromo-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidine
PubChem CID21098054
Molecular FormulaC7H7BrN4S
Molecular Weight259.13 g/mol
Exact Mass257.96
IUPAC Name3-bromo-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidine
SMILESCSc1ncc2c(Br)nn(C)c2n1
InChIInChI=1S/C7H7BrN4S/c1-12-6-4(5(8)11-12)3-9-7(10-6)13-2/h3H,1-2H3
InChIKeyAGHFFRAGILDXOO-UHFFFAOYSA-N
XLogP1.85
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 94753
6-(Methylthio)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 227469
6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidine
CID 12999153
8-Bromo-5-(methylthio)[1,2,4]triazolo[4,3-c]pyrimidine
CID 13519865
3-Bromo-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 12778934
N,N-diethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 223706
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, N,N,1-trimethyl-
CID 219780
1-Methyl-1h-pyrazolo[3,4-d]pyrimidine
CID 223688
8-Bromo-4-chloro-2-(methylthio)pyrazolo(1,5-a)(1,3,5)triazine
CID 12916121
3-Bromo-6-methylpyrazolo(1,5-a)pyrimidine
CID 18732329
3-bromo-6-(methylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 53375434
1-ethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 57375998

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidine (CID 21098054) is 3-bromo-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidine is CSc1ncc2c(Br)nn(C)c2n1.
What is the InChIKey of 3-bromo-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidine?
The InChIKey is AGHFFRAGILDXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN4S/c1-12-6-4(5(8)11-12)3-9-7(10-6)13-2/h3H,1-2H3.
What are the key properties of 3-bromo-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidine?
3-bromo-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidine has a molecular weight of 259.13 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 21098054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).