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

C21H27N5O3S — CID 122333157

IUPAC1-[3-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)c1
InChIInChI=1S/C21H27N5O3S/c1-16-14-20(24-8-3-4-9-24)23-21(22-16)25-10-12-26(13-11-25)30(28,29)19-7-5-6-18(15-19)17(2)27/h5-7,14-15H,3-4,8-13H2,1-2H3
InChIKeyUXLXEHLTPNOWCB-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.10
Rot. Bonds5

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

1-[3-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 122333157) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 1-[3-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID122333157
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name1-[3-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)c1
InChIInChI=1S/C21H27N5O3S/c1-16-14-20(24-8-3-4-9-24)23-21(22-16)25-10-12-26(13-11-25)30(28,29)19-7-5-6-18(15-19)17(2)27/h5-7,14-15H,3-4,8-13H2,1-2H3
InChIKeyUXLXEHLTPNOWCB-UHFFFAOYSA-N
XLogP2.10
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 122340119
4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50946303
4-methyl-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine
CID 53093497
4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-2-piperidin-1-ylpyrimidine
CID 122339868
N-[3-methyl-4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 122333189
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 50946798
4-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidin-2-yl]morpholine
CID 50947561
4-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 122339651
1-[3-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 122344903
1-[4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 122333204
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-4-methyl-6-piperidin-1-ylpyrimidine
CID 27653118

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]ethanone (CID 122333157) is 1-[3-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)c1.
What is the InChIKey of 1-[3-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is UXLXEHLTPNOWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-16-14-20(24-8-3-4-9-24)23-21(22-16)25-10-12-26(13-11-25)30(28,29)19-7-5-6-18(15-19)17(2)27/h5-7,14-15H,3-4,8-13H2,1-2H3.
What are the key properties of 1-[3-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]ethanone?
1-[3-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 429.55 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 122333157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).