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

C10H13BrN6 — CID 53013427

IUPAC3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine
SMILESCN1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C10H13BrN6/c1-16-2-4-17(5-3-16)10-7-8(11)14-15-9(7)12-6-13-10/h6H,2-5H2,1H3,(H,12,13,14,15)
InChIKeyPMUVHMPBQVZKIL-UHFFFAOYSA-N
MW297.16 g/mol
LogP0.87
Rot. Bonds1

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

3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 53013427) has the molecular formula C10H13BrN6 and a molecular weight of 297.16 g/mol. Its IUPAC name is 3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID53013427
Molecular FormulaC10H13BrN6
Molecular Weight297.16 g/mol
Exact Mass296.04
IUPAC Name3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine
SMILESCN1CCN(c2ncnc3n[nH]c(Br)c23)CC1
InChIInChI=1S/C10H13BrN6/c1-16-2-4-17(5-3-16)10-7-8(11)14-15-9(7)12-6-13-10/h6H,2-5H2,1H3,(H,12,13,14,15)
InChIKeyPMUVHMPBQVZKIL-UHFFFAOYSA-N
XLogP0.87
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 50.87
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-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine (CID 53013427) is 3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine is CN1CCN(c2ncnc3n[nH]c(Br)c23)CC1.
What is the InChIKey of 3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is PMUVHMPBQVZKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN6/c1-16-2-4-17(5-3-16)10-7-8(11)14-15-9(7)12-6-13-10/h6H,2-5H2,1H3,(H,12,13,14,15).
What are the key properties of 3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine?
3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 297.16 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 53013427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).