[4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate

C20H23BrN6O4S — CID 174512935

IUPAC[4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2ncnc3c2c(Br)nn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23BrN6O4S/c1-20(2,3)19(28)31-26-11-9-25(10-12-26)17-15-16(21)24-27(18(15)23-13-22-17)32(29,30)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3
InChIKeyVGIYVRKJIOBFSD-UHFFFAOYSA-N
MW523.41 g/mol
LogP2.45
Rot. Bonds4

About [4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate

[4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174512935) has the molecular formula C20H23BrN6O4S and a molecular weight of 523.41 g/mol. Its IUPAC name is [4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174512935
Molecular FormulaC20H23BrN6O4S
Molecular Weight523.41 g/mol
Exact Mass522.07
IUPAC Name[4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCN(c2ncnc3c2c(Br)nn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H23BrN6O4S/c1-20(2,3)19(28)31-26-11-9-25(10-12-26)17-15-16(21)24-27(18(15)23-13-22-17)32(29,30)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3
InChIKeyVGIYVRKJIOBFSD-UHFFFAOYSA-N
XLogP2.45
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.41
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate (CID 174512935) is [4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCN(c2ncnc3c2c(Br)nn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is VGIYVRKJIOBFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O4S/c1-20(2,3)19(28)31-26-11-9-25(10-12-26)17-15-16(21)24-27(18(15)23-13-22-17)32(29,30)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3.
What are the key properties of [4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate?
[4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 523.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174512935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).