4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine

C23H28N6O2S — CID 122338122

IUPAC4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCN(c3cc(-n4nc(C)cc4C)nc(C)n3)CC2)cc1
InChIInChI=1S/C23H28N6O2S/c1-17-5-7-21(8-6-17)9-14-32(30,31)28-12-10-27(11-13-28)22-16-23(25-20(4)24-22)29-19(3)15-18(2)26-29/h5-9,14-16H,10-13H2,1-4H3/b14-9+
InChIKeyMQAJFTOXQMKUCU-NTEUORMPSA-N
MW452.58 g/mol
LogP3.02
Rot. Bonds5

About 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine

4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine (PubChem CID 122338122) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine
PubChem CID122338122
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCN(c3cc(-n4nc(C)cc4C)nc(C)n3)CC2)cc1
InChIInChI=1S/C23H28N6O2S/c1-17-5-7-21(8-6-17)9-14-32(30,31)28-12-10-27(11-13-28)22-16-23(25-20(4)24-22)29-19(3)15-18(2)26-29/h5-9,14-16H,10-13H2,1-4H3/b14-9+
InChIKeyMQAJFTOXQMKUCU-NTEUORMPSA-N
XLogP3.02
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N,2-trimethyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidin-4-amine
CID 122340410
4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]pyrimidine
CID 122338134
6-[4-[2-(4-methylphenyl)ethenylsulfonyl]piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 71961435
4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonyl-1,2-oxazole
CID 122338151
N-[4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 121072447
4-(2-methylimidazol-1-yl)-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 122338878
6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]-N-(6-methyl-2-pyridinyl)pyridazin-3-amine
CID 122347259
4-[4-(2,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidine
CID 121072462
4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(4-pyrazol-1-ylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122338163
4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121072535
4,6-bis(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidine
CID 102051125
(E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 122338087

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine (CID 122338122) is 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine is Cc1ccc(/C=C/S(=O)(=O)N2CCN(c3cc(-n4nc(C)cc4C)nc(C)n3)CC2)cc1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine?
The InChIKey is MQAJFTOXQMKUCU-NTEUORMPSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-17-5-7-21(8-6-17)9-14-32(30,31)28-12-10-27(11-13-28)22-16-23(25-20(4)24-22)29-19(3)15-18(2)26-29/h5-9,14-16H,10-13H2,1-4H3/b14-9+.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine?
4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine has a molecular weight of 452.58 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-2-methyl-6-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 122338122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).