2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine

C18H22N4O2S2 — CID 46189930

IUPAC2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine
SMILESCSc1nn2c(CCN(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22N4O2S2/c1-13-12-14(10-11-21(2)3)22-17(19-13)16(18(20-22)25-4)26(23,24)15-8-6-5-7-9-15/h5-9,12H,10-11H2,1-4H3
InChIKeyUPGBSYZHFHRSNI-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.70
Rot. Bonds6

About 2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine

2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine (PubChem CID 46189930) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine
PubChem CID46189930
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC Name2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine
SMILESCSc1nn2c(CCN(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22N4O2S2/c1-13-12-14(10-11-21(2)3)22-17(19-13)16(18(20-22)25-4)26(23,24)15-8-6-5-7-9-15/h5-9,12H,10-11H2,1-4H3
InChIKeyUPGBSYZHFHRSNI-UHFFFAOYSA-N
XLogP2.70
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]methanol
CID 53316984
3-(benzenesulfonyl)-5-[2-(dimethylamino)ethyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine
CID 142636786
3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58357630
3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 58357701
2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine
CID 46190594
4-(5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-3-yl)sulfonylphenol
CID 53325519
2-[3-(benzenesulfonyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]oxy-N,N-dimethylethanamine
CID 52915982
5-methyl-2-methylsulfanyl-3-naphthalen-2-ylsulfonylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21255042
2-[3-(benzenesulfonyl)-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine;hydrochloride
CID 123432737
3-(4-bromophenyl)sulfonyl-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21255019
methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 58357646
3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21255049

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine (CID 46189930) is 2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine is CSc1nn2c(CCN(C)C)cc(C)nc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine?
The InChIKey is UPGBSYZHFHRSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S2/c1-13-12-14(10-11-21(2)3)22-17(19-13)16(18(20-22)25-4)26(23,24)15-8-6-5-7-9-15/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine?
2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine has a molecular weight of 390.53 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 46189930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).