3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-pyridin-3-yloxypyrazolo[1,5-a]pyrimidine

C20H18N4O3S2 — CID 58357663

IUPAC3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-pyridin-3-yloxypyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(C)c(Oc3cccnc3)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18N4O3S2/c1-13-17(27-15-8-7-11-21-12-15)14(2)24-19(22-13)18(20(23-24)28-3)29(25,26)16-9-5-4-6-10-16/h4-12H,1-3H3
InChIKeyXOQNYYWXEVXECG-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.09
Rot. Bonds5

About 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-pyridin-3-yloxypyrazolo[1,5-a]pyrimidine

3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-pyridin-3-yloxypyrazolo[1,5-a]pyrimidine (PubChem CID 58357663) has the molecular formula C20H18N4O3S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-pyridin-3-yloxypyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-pyridin-3-yloxypyrazolo[1,5-a]pyrimidine
PubChem CID58357663
Molecular FormulaC20H18N4O3S2
Molecular Weight426.52 g/mol
Exact Mass426.08
IUPAC Name3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-pyridin-3-yloxypyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(C)c(Oc3cccnc3)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H18N4O3S2/c1-13-17(27-15-8-7-11-21-12-15)14(2)24-19(22-13)18(20(23-24)28-3)29(25,26)16-9-5-4-6-10-16/h4-12H,1-3H3
InChIKeyXOQNYYWXEVXECG-UHFFFAOYSA-N
XLogP4.09
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-(Benzenesulfonyl)-7-methoxy-2-methylsulfanyl-5-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
CID 58357636
3-(Benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-phenoxypyrazolo[1,5-a]pyrimidine
CID 58357805
(1-Ethyl-1H-pyrazol-4-yl)-[8-(4-methanesulfonyl-phenoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-amine
CID 67481390
[8-(4-Methanesulfonyl-phenoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[3-(4-methyl-piperazin-1-yl)-phenyl]-amine
CID 67481409
[8-(4-Methanesulfonyl-phenoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(1-(2-pyrrolidin-1-yl-ethyl)-1H-pyrazol-4-yl]-amine
CID 68775738
3-(Benzenesulfonyl)-7-methoxy-2-methylsulfanyl-5-pyridin-2-ylpyrazolo[1,5-a]pyrimidine
CID 58357730
2-Butylsulfinyl-5-(4-methoxyphenyl)-7-pyrimidin-5-ylpyrazolo[1,5-a]pyrimidine
CID 135300365
2-Butylsulfinyl-5-(4-methoxyphenyl)-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
CID 135300392
3-Cyclohexyl-7-(3-methoxy-2-pyridinyl)-5-propan-2-ylsulfonylpyrazolo[1,5-a]pyrimidine
CID 178309923
3-Cyclohexyl-5-ethylsulfonyl-7-(3-methoxy-2-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 178313771
3-Cyclohexyl-7-(3-methoxy-2-pyridinyl)-5-methylsulfonylpyrazolo[1,5-a]pyrimidine
CID 178321887
5-Tert-butylsulfonyl-3-cyclohexyl-7-(3-methoxy-2-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 178323473

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-pyridin-3-yloxypyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-pyridin-3-yloxypyrazolo[1,5-a]pyrimidine (CID 58357663) is 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-pyridin-3-yloxypyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-pyridin-3-yloxypyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-pyridin-3-yloxypyrazolo[1,5-a]pyrimidine is CSc1nn2c(C)c(Oc3cccnc3)c(C)nc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-pyridin-3-yloxypyrazolo[1,5-a]pyrimidine?
The InChIKey is XOQNYYWXEVXECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S2/c1-13-17(27-15-8-7-11-21-12-15)14(2)24-19(22-13)18(20(23-24)28-3)29(25,26)16-9-5-4-6-10-16/h4-12H,1-3H3.
What are the key properties of 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-pyridin-3-yloxypyrazolo[1,5-a]pyrimidine?
3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-pyridin-3-yloxypyrazolo[1,5-a]pyrimidine has a molecular weight of 426.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-pyridin-3-yloxypyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 58357663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).