4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide

C28H34N6O4S — CID 58716573

IUPAC4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)N(C)CC(C)C)cc4)n3)cc2)CC1
InChIInChI=1S/C28H34N6O4S/c1-20(2)19-32(4)39(37,38)25-11-7-22(8-12-25)26-13-14-29-28(31-26)30-24-9-5-23(6-10-24)27(36)34-17-15-33(16-18-34)21(3)35/h5-14,20H,15-19H2,1-4H3,(H,29,30,31)
InChIKeyDMVSEQXANDHTMF-UHFFFAOYSA-N
MW550.69 g/mol
LogP3.47
Rot. Bonds8

About 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide

4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 58716573) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide
PubChem CID58716573
Molecular FormulaC28H34N6O4S
Molecular Weight550.69 g/mol
Exact Mass550.24
IUPAC Name4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)N(C)CC(C)C)cc4)n3)cc2)CC1
InChIInChI=1S/C28H34N6O4S/c1-20(2)19-32(4)39(37,38)25-11-7-22(8-12-25)26-13-14-29-28(31-26)30-24-9-5-23(6-10-24)27(36)34-17-15-33(16-18-34)21(3)35/h5-14,20H,15-19H2,1-4H3,(H,29,30,31)
InChIKeyDMVSEQXANDHTMF-UHFFFAOYSA-N
XLogP3.47
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716721
[4-[[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]sulfamoyl]phenyl]-oxoazanium;ethane
CID 142946383
1-[4-[4-[[4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716646
1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716636
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142145366
4-[2-[4-(4-formylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-pyridin-4-ylbenzenesulfonohydrazide
CID 142145673
1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58721811
piperazin-1-yl-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716570
2-[4-[4-[[4-[4-(oxan-4-ylsulfonyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 58716950
N-[4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]-3-(1,1,2-trifluoroethyl)benzenesulfonamide;ethane
CID 142145466
[4-(2-ethoxyethyl)piperazin-1-yl]-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716750
N-[4-[2-[3-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24877098

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide (CID 58716573) is 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide is CC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)N(C)CC(C)C)cc4)n3)cc2)CC1.
What is the InChIKey of 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is DMVSEQXANDHTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-20(2)19-32(4)39(37,38)25-11-7-22(8-12-25)26-13-14-29-28(31-26)30-24-9-5-23(6-10-24)27(36)34-17-15-33(16-18-34)21(3)35/h5-14,20H,15-19H2,1-4H3,(H,29,30,31).
What are the key properties of 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide?
4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 550.69 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-methyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 58716573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).