3-(benzenesulfonyl)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine

C21H27N5O2S2 — CID 21255054

IUPAC3-(benzenesulfonyl)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(N3CCNCC3)cc(C(C)(C)C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H27N5O2S2/c1-21(2,3)16-14-17(25-12-10-22-11-13-25)26-19(23-16)18(20(24-26)29-4)30(27,28)15-8-6-5-7-9-15/h5-9,14,22H,10-13H2,1-4H3
InChIKeyZPDXVLTUHQCNFH-UHFFFAOYSA-N
MW445.61 g/mol
LogP2.99
Rot. Bonds4

About 3-(benzenesulfonyl)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine

3-(benzenesulfonyl)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine (PubChem CID 21255054) has the molecular formula C21H27N5O2S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine
PubChem CID21255054
Molecular FormulaC21H27N5O2S2
Molecular Weight445.61 g/mol
Exact Mass445.16
IUPAC Name3-(benzenesulfonyl)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(N3CCNCC3)cc(C(C)(C)C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H27N5O2S2/c1-21(2,3)16-14-17(25-12-10-22-11-13-25)26-19(23-16)18(20(24-26)29-4)30(27,28)15-8-6-5-7-9-15/h5-9,14,22H,10-13H2,1-4H3
InChIKeyZPDXVLTUHQCNFH-UHFFFAOYSA-N
XLogP2.99
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(benzenesulfonyl)-5-methyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine
CID 70002661
4-[[3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]morpholine
CID 21254901
5-(benzenesulfonyl)-8-methyl-4-methylsulfanyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;hydrochloride
CID 66933476
3-(4-bromophenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21254937
3-(benzenesulfonyl)-5,6-dimethyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21254983
3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 21255003
[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]methanol
CID 53316984
3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21255051
3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 58357701
methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 58357646
5-(benzenesulfonyl)-8,11-dimethyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 58149666
azane;3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyridine
CID 134715341

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(benzenesulfonyl)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine (CID 21255054) is 3-(benzenesulfonyl)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(benzenesulfonyl)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(benzenesulfonyl)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine is CSc1nn2c(N3CCNCC3)cc(C(C)(C)C)nc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine?
The InChIKey is ZPDXVLTUHQCNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S2/c1-21(2,3)16-14-17(25-12-10-22-11-13-25)26-19(23-16)18(20(24-26)29-4)30(27,28)15-8-6-5-7-9-15/h5-9,14,22H,10-13H2,1-4H3.
What are the key properties of 3-(benzenesulfonyl)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine?
3-(benzenesulfonyl)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine has a molecular weight of 445.61 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 21255054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).