2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C23H27N5O3S — CID 122341998

IUPAC2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCN(c3cc(-n4cccc4)ncn3)CC2)cc1
InChIInChI=1S/C23H27N5O3S/c1-18(2)32(30,31)20-7-5-19(6-8-20)15-23(29)28-13-11-27(12-14-28)22-16-21(24-17-25-22)26-9-3-4-10-26/h3-10,16-18H,11-15H2,1-2H3
InChIKeyABWQGKZDRICFCK-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.34
Rot. Bonds6

About 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 122341998) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID122341998
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCN(c3cc(-n4cccc4)ncn3)CC2)cc1
InChIInChI=1S/C23H27N5O3S/c1-18(2)32(30,31)20-7-5-19(6-8-20)15-23(29)28-13-11-27(12-14-28)22-16-21(24-17-25-22)26-9-3-4-10-26/h3-10,16-18H,11-15H2,1-2H3
InChIKeyABWQGKZDRICFCK-UHFFFAOYSA-N
XLogP2.34
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 71800021
1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122345120
1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122342077
1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122342689
1-[4-(6-morpholin-4-ylpyridazin-4-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122355652
3-(3-methylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122342034
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122348395
2-(4-chlorophenyl)-1-[4-(6-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56699287
1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122333541
2-(4-propan-2-ylsulfonylphenyl)-N-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]acetamide
CID 122309037
1-morpholin-4-yl-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 16838369
2-(4-propan-2-ylsulfonylphenyl)-1-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122347651

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 122341998) is 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCN(c3cc(-n4cccc4)ncn3)CC2)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is ABWQGKZDRICFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-18(2)32(30,31)20-7-5-19(6-8-20)15-23(29)28-13-11-27(12-14-28)22-16-21(24-17-25-22)26-9-3-4-10-26/h3-10,16-18H,11-15H2,1-2H3.
What are the key properties of 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 453.57 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 122341998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).