1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride

C15H17BrCl2N6O2S — CID 67538855

IUPAC1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride
SMILESCl.Cl.O=S(=O)(c1ccccc1)n1nc(Br)c2c(N3CCNCC3)ncnc21
InChIInChI=1S/C15H15BrN6O2S.2ClH/c16-13-12-14(21-8-6-17-7-9-21)18-10-19-15(12)22(20-13)25(23,24)11-4-2-1-3-5-11;;/h1-5,10,17H,6-9H2;2*1H
InChIKeyJPVBRYNHIOSXSE-UHFFFAOYSA-N
MW496.22 g/mol
LogP2.08
Rot. Bonds3

About 1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride

1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride (PubChem CID 67538855) has the molecular formula C15H17BrCl2N6O2S and a molecular weight of 496.22 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride
PubChem CID67538855
Molecular FormulaC15H17BrCl2N6O2S
Molecular Weight496.22 g/mol
Exact Mass493.97
IUPAC Name1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride
SMILESCl.Cl.O=S(=O)(c1ccccc1)n1nc(Br)c2c(N3CCNCC3)ncnc21
InChIInChI=1S/C15H15BrN6O2S.2ClH/c16-13-12-14(21-8-6-17-7-9-21)18-10-19-15(12)22(20-13)25(23,24)11-4-2-1-3-5-11;;/h1-5,10,17H,6-9H2;2*1H
InChIKeyJPVBRYNHIOSXSE-UHFFFAOYSA-N
XLogP2.08
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.22
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride?
The IUPAC name of 1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride (CID 67538855) is 1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride.
What is the SMILES notation for 1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride?
The canonical SMILES for 1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride is Cl.Cl.O=S(=O)(c1ccccc1)n1nc(Br)c2c(N3CCNCC3)ncnc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride?
The InChIKey is JPVBRYNHIOSXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN6O2S.2ClH/c16-13-12-14(21-8-6-17-7-9-21)18-10-19-15(12)22(20-13)25(23,24)11-4-2-1-3-5-11;;/h1-5,10,17H,6-9H2;2*1H.
What are the key properties of 1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride?
1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride has a molecular weight of 496.22 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride is sourced from PubChem (CID 67538855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).