3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine

C19H22ClN5O2S2 — CID 21255051

IUPAC3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(Cl)cc(CN3CCN(C)CC3)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22ClN5O2S2/c1-23-8-10-24(11-9-23)13-14-12-16(20)25-18(21-14)17(19(22-25)28-2)29(26,27)15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3
InChIKeyAEIUTXIWFVFUQX-UHFFFAOYSA-N
MW452.01 g/mol
LogP2.68
Rot. Bonds5

About 3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine

3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine (PubChem CID 21255051) has the molecular formula C19H22ClN5O2S2 and a molecular weight of 452.01 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
PubChem CID21255051
Molecular FormulaC19H22ClN5O2S2
Molecular Weight452.01 g/mol
Exact Mass451.09
IUPAC Name3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(Cl)cc(CN3CCN(C)CC3)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H22ClN5O2S2/c1-23-8-10-24(11-9-23)13-14-12-16(20)25-18(21-14)17(19(22-25)28-2)29(26,27)15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3
InChIKeyAEIUTXIWFVFUQX-UHFFFAOYSA-N
XLogP2.68
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.01
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]morpholine
CID 21254901
3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21255049
3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 21255003
3-(benzenesulfonyl)-5,6-dimethyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21254983
3-(4-bromophenyl)sulfonyl-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21255019
3-(benzenesulfonyl)-5-[2-(dimethylamino)ethyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-amine
CID 142636786
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
[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]methanol
CID 53316984
3-(4-bromophenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21254937
3-(benzenesulfonyl)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine
CID 21255054
2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine
CID 46189930
3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine
CID 140999306

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine (CID 21255051) is 3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine is CSc1nn2c(Cl)cc(CN3CCN(C)CC3)nc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The InChIKey is AEIUTXIWFVFUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2S2/c1-23-8-10-24(11-9-23)13-14-12-16(20)25-18(21-14)17(19(22-25)28-2)29(26,27)15-6-4-3-5-7-15/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine has a molecular weight of 452.01 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 21255051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).