3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine

C6H5BrN4S — CID 53375434

IUPAC3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCSc1ncc2c(Br)[nH]nc2n1
InChIInChI=1S/C6H5BrN4S/c1-12-6-8-2-3-4(7)10-11-5(3)9-6/h2H,1H3,(H,8,9,10,11)
InChIKeyPBEIXBIKEFRPGU-UHFFFAOYSA-N
MW245.10 g/mol
LogP1.84
Rot. Bonds1

About 3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine

3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 53375434) has the molecular formula C6H5BrN4S and a molecular weight of 245.10 g/mol. Its IUPAC name is 3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID53375434
Molecular FormulaC6H5BrN4S
Molecular Weight245.10 g/mol
Exact Mass243.94
IUPAC Name3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCSc1ncc2c(Br)[nH]nc2n1
InChIInChI=1S/C6H5BrN4S/c1-12-6-8-2-3-4(7)10-11-5(3)9-6/h2H,1H3,(H,8,9,10,11)
InChIKeyPBEIXBIKEFRPGU-UHFFFAOYSA-N
XLogP1.84
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine (CID 53375434) is 3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine is CSc1ncc2c(Br)[nH]nc2n1.
What is the InChIKey of 3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is PBEIXBIKEFRPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN4S/c1-12-6-8-2-3-4(7)10-11-5(3)9-6/h2H,1H3,(H,8,9,10,11).
What are the key properties of 3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine?
3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 245.10 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 53375434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).