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

C15H16BrN7 — CID 11574326

IUPAC3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESBrc1[nH]nc2ncnc(N3CCN(Cc4cccnc4)CC3)c12
InChIInChI=1S/C15H16BrN7/c16-13-12-14(21-20-13)18-10-19-15(12)23-6-4-22(5-7-23)9-11-2-1-3-17-8-11/h1-3,8,10H,4-7,9H2,(H,18,19,20,21)
InChIKeyXLCNXEYUWASVJX-UHFFFAOYSA-N
MW374.25 g/mol
LogP1.83
Rot. Bonds3

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

3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 11574326) has the molecular formula C15H16BrN7 and a molecular weight of 374.25 g/mol. Its IUPAC name is 3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID11574326
Molecular FormulaC15H16BrN7
Molecular Weight374.25 g/mol
Exact Mass373.07
IUPAC Name3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
SMILESBrc1[nH]nc2ncnc(N3CCN(Cc4cccnc4)CC3)c12
InChIInChI=1S/C15H16BrN7/c16-13-12-14(21-20-13)18-10-19-15(12)23-6-4-22(5-7-23)9-11-2-1-3-17-8-11/h1-3,8,10H,4-7,9H2,(H,18,19,20,21)
InChIKeyXLCNXEYUWASVJX-UHFFFAOYSA-N
XLogP1.83
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11617970
3-bromo-4-[4-[(4-phenoxyphenyl)methyl]piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11705377
3-bromo-4-(4-methylpiperazin-1-yl)-2H-pyrazolo[3,4-d]pyrimidine
CID 53013427
3-bromo-4-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 11509427
4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)morpholine
CID 53298852
9-ethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purine
CID 166601592
3-bromo-4-[4-(3-methoxyphenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 67161351
3-bromo-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine
CID 67160521
7,9-dimethyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]purin-8-one
CID 163348419
6-(azepan-1-yl)-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[1,2,5]oxadiazolo[3,4-b]pyrazine
CID 42199545
7-(pyridin-3-ylmethyl)-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97381378
4-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]pyrimidine-5-carboxylic acid
CID 72844074

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine (CID 11574326) is 3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is Brc1[nH]nc2ncnc(N3CCN(Cc4cccnc4)CC3)c12.
What is the InChIKey of 3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is XLCNXEYUWASVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN7/c16-13-12-14(21-20-13)18-10-19-15(12)23-6-4-22(5-7-23)9-11-2-1-3-17-8-11/h1-3,8,10H,4-7,9H2,(H,18,19,20,21).
What are the key properties of 3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine?
3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 374.25 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 11574326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).