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

C13H19BrN6 — CID 11566273

IUPAC3-bromo-4-(4-butan-2-ylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine
SMILESCCC(C)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C13H19BrN6/c1-3-9(2)19-4-6-20(7-5-19)13-10-11(14)17-18-12(10)15-8-16-13/h8-9H,3-7H2,1-2H3,(H,15,16,17,18)
InChIKeySJZSTPJFVIJFGX-UHFFFAOYSA-N
MW339.24 g/mol
LogP2.04
Rot. Bonds3

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

3-bromo-4-(4-butan-2-ylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 11566273) has the molecular formula C13H19BrN6 and a molecular weight of 339.24 g/mol. Its IUPAC name is 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-(4-butan-2-ylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID11566273
Molecular FormulaC13H19BrN6
Molecular Weight339.24 g/mol
Exact Mass338.09
IUPAC Name3-bromo-4-(4-butan-2-ylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine
SMILESCCC(C)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C13H19BrN6/c1-3-9(2)19-4-6-20(7-5-19)13-10-11(14)17-18-12(10)15-8-16-13/h8-9H,3-7H2,1-2H3,(H,15,16,17,18)
InChIKeySJZSTPJFVIJFGX-UHFFFAOYSA-N
XLogP2.04
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine (CID 11566273) is 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine is CCC(C)N1CCN(c2ncnc3n[nH]c(Br)c23)CC1.
What is the InChIKey of 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is SJZSTPJFVIJFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN6/c1-3-9(2)19-4-6-20(7-5-19)13-10-11(14)17-18-12(10)15-8-16-13/h8-9H,3-7H2,1-2H3,(H,15,16,17,18).
What are the key properties of 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine?
3-bromo-4-(4-butan-2-ylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 339.24 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-butan-2-ylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 11566273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).