3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one

C26H31N5O5S — CID 3856480

About 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one

3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 3856480) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 3856480
• Molecular Formula: C26H31N5O5S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.20
• IUPAC Name: 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: COc1ncc(C=CC(=O)N2CCC(c3nccn3CCS(=O)(=O)c3ccc(C)cc3)CC2)c(OC)n1
• InChI: InChI=1S/C26H31N5O5S/c1-19-4-7-22(8-5-19)37(33,34)17-16-31-15-12-27-24(31)20-10-13-30(14-11-20)23(32)9-6-21-18-28-26(36-3)29-25(21)35-2/h4-9,12,15,18,20H,10-11,13-14,16-17H2,1-3H3
• InChIKey: XGCDZMIQDBCXIK-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 116.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one (CID 3856480) is 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one is COc1ncc(C=CC(=O)N2CCC(c3nccn3CCS(=O)(=O)c3ccc(C)cc3)CC2)c(OC)n1.

What is the InChIKey of 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is XGCDZMIQDBCXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-19-4-7-22(8-5-19)37(33,34)17-16-31-15-12-27-24(31)20-10-13-30(14-11-20)23(32)9-6-21-18-28-26(36-3)29-25(21)35-2/h4-9,12,15,18,20H,10-11,13-14,16-17H2,1-3H3.

What are the key properties of 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one?

3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 525.63 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethoxypyrimidin-5-yl)-1-[4-[1-[2-(4-methylphenyl)sulfonylethyl]imidazol-2-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 3856480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).