1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone

C29H34N6O4S — CID 58716636

IUPAC1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)N5CCCCC5C)cc4)n3)cc2)CC1
InChIInChI=1S/C29H34N6O4S/c1-21-5-3-4-16-35(21)40(38,39)26-12-8-23(9-13-26)27-14-15-30-29(32-27)31-25-10-6-24(7-11-25)28(37)34-19-17-33(18-20-34)22(2)36/h6-15,21H,3-5,16-20H2,1-2H3,(H,30,31,32)
InChIKeyHKMMXCUCSUFSHJ-UHFFFAOYSA-N
MW562.70 g/mol
LogP3.75
Rot. Bonds6

About 1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone (PubChem CID 58716636) has the molecular formula C29H34N6O4S and a molecular weight of 562.70 g/mol. Its IUPAC name is 1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
PubChem CID58716636
Molecular FormulaC29H34N6O4S
Molecular Weight562.70 g/mol
Exact Mass562.24
IUPAC Name1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)N5CCCCC5C)cc4)n3)cc2)CC1
InChIInChI=1S/C29H34N6O4S/c1-21-5-3-4-16-35(21)40(38,39)26-12-8-23(9-13-26)27-14-15-30-29(32-27)31-25-10-6-24(7-11-25)28(37)34-19-17-33(18-20-34)22(2)36/h6-15,21H,3-5,16-20H2,1-2H3,(H,30,31,32)
InChIKeyHKMMXCUCSUFSHJ-UHFFFAOYSA-N
XLogP3.75
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.70
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]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

1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716646
[4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane
CID 142946383
piperazin-1-yl-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716570
1-[4-[4-[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716721
4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 58716573
[4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-cyclopentylmethanone
CID 58716733
[4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716750
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142145366
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58599486
4-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 58717032
2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 58716950
(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142946360

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone (CID 58716636) is 1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)N5CCCCC5C)cc4)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is HKMMXCUCSUFSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4S/c1-21-5-3-4-16-35(21)40(38,39)26-12-8-23(9-13-26)27-14-15-30-29(32-27)31-25-10-6-24(7-11-25)28(37)34-19-17-33(18-20-34)22(2)36/h6-15,21H,3-5,16-20H2,1-2H3,(H,30,31,32).
What are the key properties of 1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 562.70 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58716636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).