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

C20H25BrN6O4S — CID 174512937

IUPAC1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;tert-butyl formate
SMILESCC(C)(C)OC=O.O=S(=O)(c1ccccc1)n1nc(Br)c2c(N3CCNCC3)ncnc21
InChIInChI=1S/C15H15BrN6O2S.C5H10O2/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;1-5(2,3)7-4-6/h1-5,10,17H,6-9H2;4H,1-3H3
InChIKeyCQOLYOHBMLCBMV-UHFFFAOYSA-N
MW525.43 g/mol
LogP2.19
Rot. Bonds4

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

1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;tert-butyl formate (PubChem CID 174512937) has the molecular formula C20H25BrN6O4S and a molecular weight of 525.43 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;tert-butyl formate.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;tert-butyl formate
PubChem CID174512937
Molecular FormulaC20H25BrN6O4S
Molecular Weight525.43 g/mol
Exact Mass524.08
IUPAC Name1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;tert-butyl formate
SMILESCC(C)(C)OC=O.O=S(=O)(c1ccccc1)n1nc(Br)c2c(N3CCNCC3)ncnc21
InChIInChI=1S/C15H15BrN6O2S.C5H10O2/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;1-5(2,3)7-4-6/h1-5,10,17H,6-9H2;4H,1-3H3
InChIKeyCQOLYOHBMLCBMV-UHFFFAOYSA-N
XLogP2.19
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(2-(4-morpholino-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)benzenesulfonamide
CID 44118192
N-[1-(3-bromo-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 56494390
1-Benzenesulfonyl-3-bromo-4-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidine dihydrochloride
CID 67538855
1-Benzenesulfonyl-3-bromo-4-piperazin-1-yl-1H-pyrazolo[3,4-d]pyrimidine
CID 67538856
4-(1-Benzenesulfonyl-3-bromo-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 67539952
4-[1-(Benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 141114370
[4-[1-(Benzenesulfonyl)-3-bromopyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174512935
7-(Benzenesulfonyl)-5-bromo-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate
CID 174512971
7-(Benzenesulfonyl)-5-methyl-4-piperazin-1-ylpyrrolo[2,3-d]pyrimidine;tert-butyl formate
CID 174513074
N-(2-(4-(piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)ethyl)benzenesulfonamide
CID 45543445
4-bromo-N-[2-[4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]benzenesulfonamide
CID 45543528
4-(4-Benzylsulfonylpiperazin-1-yl)-3-bromo-1-methylpyrazolo[5,4-d]pyrimidine
CID 56389491

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;tert-butyl formate?
The IUPAC name of 1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;tert-butyl formate (CID 174512937) is 1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;tert-butyl formate.
What is the SMILES notation for 1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;tert-butyl formate?
The canonical SMILES for 1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;tert-butyl formate is CC(C)(C)OC=O.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;tert-butyl formate?
The InChIKey is CQOLYOHBMLCBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN6O2S.C5H10O2/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;1-5(2,3)7-4-6/h1-5,10,17H,6-9H2;4H,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;tert-butyl formate?
1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;tert-butyl formate has a molecular weight of 525.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-bromo-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;tert-butyl formate is sourced from PubChem (CID 174512937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).