3-(4-tert-butylphenyl)sulfonyl-2,5-dimethyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-6-thiol

C22H29N5O2S2 — CID 154167322

IUPAC3-(4-tert-butylphenyl)sulfonyl-2,5-dimethyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-6-thiol
SMILESCc1nc2c(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(C)nn2c(N2CCNCC2)c1S
InChIInChI=1S/C22H29N5O2S2/c1-14-18(30)21(26-12-10-23-11-13-26)27-20(24-14)19(15(2)25-27)31(28,29)17-8-6-16(7-9-17)22(3,4)5/h6-9,23,30H,10-13H2,1-5H3
InChIKeyRVTKBFMLDOGVLD-UHFFFAOYSA-N
MW459.64 g/mol
LogP3.17
Rot. Bonds3

About 3-(4-tert-butylphenyl)sulfonyl-2,5-dimethyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-6-thiol

3-(4-tert-butylphenyl)sulfonyl-2,5-dimethyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-6-thiol (PubChem CID 154167322) has the molecular formula C22H29N5O2S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfonyl-2,5-dimethyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-6-thiol.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfonyl-2,5-dimethyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-6-thiol
PubChem CID154167322
Molecular FormulaC22H29N5O2S2
Molecular Weight459.64 g/mol
Exact Mass459.18
IUPAC Name3-(4-tert-butylphenyl)sulfonyl-2,5-dimethyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-6-thiol
SMILESCc1nc2c(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(C)nn2c(N2CCNCC2)c1S
InChIInChI=1S/C22H29N5O2S2/c1-14-18(30)21(26-12-10-23-11-13-26)27-20(24-14)19(15(2)25-27)31(28,29)17-8-6-16(7-9-17)22(3,4)5/h6-9,23,30H,10-13H2,1-5H3
InChIKeyRVTKBFMLDOGVLD-UHFFFAOYSA-N
XLogP3.17
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-2,5-dimethyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-6-thiol?
The IUPAC name of 3-(4-tert-butylphenyl)sulfonyl-2,5-dimethyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-6-thiol (CID 154167322) is 3-(4-tert-butylphenyl)sulfonyl-2,5-dimethyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-6-thiol.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfonyl-2,5-dimethyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-6-thiol?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfonyl-2,5-dimethyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-6-thiol is Cc1nc2c(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(C)nn2c(N2CCNCC2)c1S.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfonyl-2,5-dimethyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-6-thiol?
The InChIKey is RVTKBFMLDOGVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S2/c1-14-18(30)21(26-12-10-23-11-13-26)27-20(24-14)19(15(2)25-27)31(28,29)17-8-6-16(7-9-17)22(3,4)5/h6-9,23,30H,10-13H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfonyl-2,5-dimethyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-6-thiol?
3-(4-tert-butylphenyl)sulfonyl-2,5-dimethyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-6-thiol has a molecular weight of 459.64 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfonyl-2,5-dimethyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-6-thiol is sourced from PubChem (CID 154167322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).