3-bromo-4-[4-(2-methoxyethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine

C12H17BrN6O — CID 11602561

IUPAC3-bromo-4-[4-(2-methoxyethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESCOCCN1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C12H17BrN6O/c1-20-7-6-18-2-4-19(5-3-18)12-9-10(13)16-17-11(9)14-8-15-12/h8H,2-7H2,1H3,(H,14,15,16,17)
InChIKeyCZUCDWCSDCSILA-UHFFFAOYSA-N
MW341.21 g/mol
LogP0.88
Rot. Bonds4

About 3-bromo-4-[4-(2-methoxyethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine

3-bromo-4-[4-(2-methoxyethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 11602561) has the molecular formula C12H17BrN6O and a molecular weight of 341.21 g/mol. Its IUPAC name is 3-bromo-4-[4-(2-methoxyethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-[4-(2-methoxyethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID11602561
Molecular FormulaC12H17BrN6O
Molecular Weight341.21 g/mol
Exact Mass340.06
IUPAC Name3-bromo-4-[4-(2-methoxyethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESCOCCN1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C12H17BrN6O/c1-20-7-6-18-2-4-19(5-3-18)12-9-10(13)16-17-11(9)14-8-15-12/h8H,2-7H2,1H3,(H,14,15,16,17)
InChIKeyCZUCDWCSDCSILA-UHFFFAOYSA-N
XLogP0.88
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(2-methoxyethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-[4-(2-methoxyethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (CID 11602561) is 3-bromo-4-[4-(2-methoxyethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-[4-(2-methoxyethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-[4-(2-methoxyethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is COCCN1CCN(c2ncnc3n[nH]c(Br)c23)CC1.
What is the InChIKey of 3-bromo-4-[4-(2-methoxyethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is CZUCDWCSDCSILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN6O/c1-20-7-6-18-2-4-19(5-3-18)12-9-10(13)16-17-11(9)14-8-15-12/h8H,2-7H2,1H3,(H,14,15,16,17).
What are the key properties of 3-bromo-4-[4-(2-methoxyethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
3-bromo-4-[4-(2-methoxyethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 341.21 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(2-methoxyethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 11602561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).