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

C16H24BrN7 — CID 11509427

IUPAC3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESBrc1[nH]nc2ncnc(N3CCN(CCCN4CCCC4)CC3)c12
InChIInChI=1S/C16H24BrN7/c17-14-13-15(21-20-14)18-12-19-16(13)24-10-8-23(9-11-24)7-3-6-22-4-1-2-5-22/h12H,1-11H2,(H,18,19,20,21)
InChIKeyDZRWGEXSVGWXND-UHFFFAOYSA-N
MW394.32 g/mol
LogP1.72
Rot. Bonds5

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

3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 11509427) has the molecular formula C16H24BrN7 and a molecular weight of 394.32 g/mol. Its IUPAC name is 3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID11509427
Molecular FormulaC16H24BrN7
Molecular Weight394.32 g/mol
Exact Mass393.13
IUPAC Name3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESBrc1[nH]nc2ncnc(N3CCN(CCCN4CCCC4)CC3)c12
InChIInChI=1S/C16H24BrN7/c17-14-13-15(21-20-14)18-12-19-16(13)24-10-8-23(9-11-24)7-3-6-22-4-1-2-5-22/h12H,1-11H2,(H,18,19,20,21)
InChIKeyDZRWGEXSVGWXND-UHFFFAOYSA-N
XLogP1.72
TPSA64.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 51.72
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-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (CID 11509427) is 3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is Brc1[nH]nc2ncnc(N3CCN(CCCN4CCCC4)CC3)c12.
What is the InChIKey of 3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is DZRWGEXSVGWXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN7/c17-14-13-15(21-20-14)18-12-19-16(13)24-10-8-23(9-11-24)7-3-6-22-4-1-2-5-22/h12H,1-11H2,(H,18,19,20,21).
What are the key properties of 3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 394.32 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 11509427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).