3-bromo-4-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidine

C9H10BrN5 — CID 46253581

IUPAC3-bromo-4-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidine
SMILESBrc1[nH]nc2ncnc(N3CCCC3)c12
InChIInChI=1S/C9H10BrN5/c10-7-6-8(14-13-7)11-5-12-9(6)15-3-1-2-4-15/h5H,1-4H2,(H,11,12,13,14)
InChIKeyQMQMKTKKQCZKAQ-UHFFFAOYSA-N
MW268.12 g/mol
LogP1.72
Rot. Bonds1

About 3-bromo-4-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidine

3-bromo-4-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 46253581) has the molecular formula C9H10BrN5 and a molecular weight of 268.12 g/mol. Its IUPAC name is 3-bromo-4-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID46253581
Molecular FormulaC9H10BrN5
Molecular Weight268.12 g/mol
Exact Mass267.01
IUPAC Name3-bromo-4-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidine
SMILESBrc1[nH]nc2ncnc(N3CCCC3)c12
InChIInChI=1S/C9H10BrN5/c10-7-6-8(14-13-7)11-5-12-9(6)15-3-1-2-4-15/h5H,1-4H2,(H,11,12,13,14)
InChIKeyQMQMKTKKQCZKAQ-UHFFFAOYSA-N
XLogP1.72
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidine (CID 46253581) is 3-bromo-4-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidine is Brc1[nH]nc2ncnc(N3CCCC3)c12.
What is the InChIKey of 3-bromo-4-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is QMQMKTKKQCZKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN5/c10-7-6-8(14-13-7)11-5-12-9(6)15-3-1-2-4-15/h5H,1-4H2,(H,11,12,13,14).
What are the key properties of 3-bromo-4-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidine?
3-bromo-4-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 268.12 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-pyrrolidin-1-yl-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 46253581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).