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

C23H30N6O3S2 — CID 21254901

IUPAC4-[[3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]morpholine
SMILESCSc1nn2c(N3CCN(C)CC3)cc(CN3CCOCC3)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H30N6O3S2/c1-26-8-10-28(11-9-26)20-16-18(17-27-12-14-32-15-13-27)24-22-21(23(33-2)25-29(20)22)34(30,31)19-6-4-3-5-7-19/h3-7,16H,8-15,17H2,1-2H3
InChIKeyZQVKJCVQABICID-UHFFFAOYSA-N
MW502.67 g/mol
LogP1.87
Rot. Bonds6

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

4-[[3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]morpholine (PubChem CID 21254901) has the molecular formula C23H30N6O3S2 and a molecular weight of 502.67 g/mol. Its IUPAC name is 4-[[3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]morpholine
PubChem CID21254901
Molecular FormulaC23H30N6O3S2
Molecular Weight502.67 g/mol
Exact Mass502.18
IUPAC Name4-[[3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]morpholine
SMILESCSc1nn2c(N3CCN(C)CC3)cc(CN3CCOCC3)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H30N6O3S2/c1-26-8-10-28(11-9-26)20-16-18(17-27-12-14-32-15-13-27)24-22-21(23(33-2)25-29(20)22)34(30,31)19-6-4-3-5-7-19/h3-7,16H,8-15,17H2,1-2H3
InChIKeyZQVKJCVQABICID-UHFFFAOYSA-N
XLogP1.87
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.67
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21255051
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)-5-tert-butyl-2-methylsulfanyl-7-piperazin-1-ylpyrazolo[1,5-a]pyrimidine
CID 21255054
3-(benzenesulfonyl)-2-methylsulfanyl-5-(morpholin-4-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 21255021
3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21255049
2-[3-(benzenesulfonyl)-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]oxyethanol
CID 21254974
2-ethyl-3-(4-methoxyphenyl)sulfonyl-5-methyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine
CID 21254917
2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine
CID 46189930
methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 58357646
3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine
CID 140999306
ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 21255058

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]morpholine?
The IUPAC name of 4-[[3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]morpholine (CID 21254901) is 4-[[3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]morpholine.
What is the SMILES notation for 4-[[3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]morpholine?
The canonical SMILES for 4-[[3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]morpholine is CSc1nn2c(N3CCN(C)CC3)cc(CN3CCOCC3)nc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]morpholine?
The InChIKey is ZQVKJCVQABICID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3S2/c1-26-8-10-28(11-9-26)20-16-18(17-27-12-14-32-15-13-27)24-22-21(23(33-2)25-29(20)22)34(30,31)19-6-4-3-5-7-19/h3-7,16H,8-15,17H2,1-2H3.
What are the key properties of 4-[[3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]morpholine?
4-[[3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]morpholine has a molecular weight of 502.67 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(benzenesulfonyl)-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]methyl]morpholine is sourced from PubChem (CID 21254901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).