N-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide

C22H30N6O3S — CID 122333189

IUPACN-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)c(C)c1
InChIInChI=1S/C22H30N6O3S/c1-16-14-19(24-18(3)29)6-7-20(16)32(30,31)28-12-10-27(11-13-28)22-23-17(2)15-21(25-22)26-8-4-5-9-26/h6-7,14-15H,4-5,8-13H2,1-3H3,(H,24,29)
InChIKeyBQJIZZSDLPKXMD-UHFFFAOYSA-N
MW458.59 g/mol
LogP2.16
Rot. Bonds5

About N-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide

N-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 122333189) has the molecular formula C22H30N6O3S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide
PubChem CID122333189
Molecular FormulaC22H30N6O3S
Molecular Weight458.59 g/mol
Exact Mass458.21
IUPAC NameN-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)c(C)c1
InChIInChI=1S/C22H30N6O3S/c1-16-14-19(24-18(3)29)6-7-20(16)32(30,31)28-12-10-27(11-13-28)22-23-17(2)15-21(25-22)26-8-4-5-9-26/h6-7,14-15H,4-5,8-13H2,1-3H3,(H,24,29)
InChIKeyBQJIZZSDLPKXMD-UHFFFAOYSA-N
XLogP2.16
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-methyl-4-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 122334515
N-[4-[4-[6-(azepan-1-yl)pyridazin-3-yl]piperazin-1-yl]sulfonyl-3-methylphenyl]acetamide
CID 122335096
4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50945548
N-[3-methyl-4-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 122337887
1-[3-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 122333157
2-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333161
N-[3-methyl-4-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethylsulfamoyl]phenyl]acetamide
CID 122294541
N-[3-methyl-4-[4-[6-[(6-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 122347279
4-[4-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine
CID 122340159
2-[4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine
CID 50945939
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339868

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide (CID 122333189) is N-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)c(C)c1.
What is the InChIKey of N-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is BQJIZZSDLPKXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O3S/c1-16-14-19(24-18(3)29)6-7-20(16)32(30,31)28-12-10-27(11-13-28)22-23-17(2)15-21(25-22)26-8-4-5-9-26/h6-7,14-15H,4-5,8-13H2,1-3H3,(H,24,29).
What are the key properties of N-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide?
N-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 458.59 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 122333189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).