3-bromo-4-tert-butyl-2H-pyrazolo[3,4-d]pyrimidine

C9H11BrN4 — CID 130309324

IUPAC3-bromo-4-tert-butyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCC(C)(C)c1ncnc2n[nH]c(Br)c12
InChIInChI=1S/C9H11BrN4/c1-9(2,3)6-5-7(10)13-14-8(5)12-4-11-6/h4H,1-3H3,(H,11,12,13,14)
InChIKeyJXGOTIYXRXZLNV-UHFFFAOYSA-N
MW255.12 g/mol
LogP2.41
Rot. Bonds

About 3-bromo-4-tert-butyl-2H-pyrazolo[3,4-d]pyrimidine

3-bromo-4-tert-butyl-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 130309324) has the molecular formula C9H11BrN4 and a molecular weight of 255.12 g/mol. Its IUPAC name is 3-bromo-4-tert-butyl-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-tert-butyl-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID130309324
Molecular FormulaC9H11BrN4
Molecular Weight255.12 g/mol
Exact Mass254.02
IUPAC Name3-bromo-4-tert-butyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCC(C)(C)c1ncnc2n[nH]c(Br)c12
InChIInChI=1S/C9H11BrN4/c1-9(2,3)6-5-7(10)13-14-8(5)12-4-11-6/h4H,1-3H3,(H,11,12,13,14)
InChIKeyJXGOTIYXRXZLNV-UHFFFAOYSA-N
XLogP2.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.12
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-tert-butyl-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-tert-butyl-2H-pyrazolo[3,4-d]pyrimidine (CID 130309324) is 3-bromo-4-tert-butyl-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-tert-butyl-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-tert-butyl-2H-pyrazolo[3,4-d]pyrimidine is CC(C)(C)c1ncnc2n[nH]c(Br)c12.
What is the InChIKey of 3-bromo-4-tert-butyl-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is JXGOTIYXRXZLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4/c1-9(2,3)6-5-7(10)13-14-8(5)12-4-11-6/h4H,1-3H3,(H,11,12,13,14).
What are the key properties of 3-bromo-4-tert-butyl-2H-pyrazolo[3,4-d]pyrimidine?
3-bromo-4-tert-butyl-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 255.12 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-tert-butyl-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 130309324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).