(E)-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile

C25H27N5O3S — CID 5389316

About (E)-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile

(E)-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile (PubChem CID 5389316) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is (E)-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
• PubChem CID: 5389316
• Molecular Formula: C25H27N5O3S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.18
• IUPAC Name: (E)-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile
• SMILES: CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)CC1
• InChI: InChI=1S/C25H27N5O3S/c1-4-28-12-14-29(15-13-28)24-22(25(31)30-11-5-6-19(3)23(30)27-24)16-21(17-26)34(32,33)20-9-7-18(2)8-10-20/h5-11,16H,4,12-15H2,1-3H3/b21-16+
• InChIKey: FASCBJORSNYGDP-LTGZKZEYSA-N
• XLogP: 2.79
• TPSA: 98.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?

The IUPAC name of (E)-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile (CID 5389316) is (E)-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile.

What is the SMILES notation for (E)-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?

The canonical SMILES for (E)-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile is CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)CC1.

What is the InChIKey of (E)-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?

The InChIKey is FASCBJORSNYGDP-LTGZKZEYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-4-28-12-14-29(15-13-28)24-22(25(31)30-11-5-6-19(3)23(30)27-24)16-21(17-26)34(32,33)20-9-7-18(2)8-10-20/h5-11,16H,4,12-15H2,1-3H3/b21-16+.

What are the key properties of (E)-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile?

(E)-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile has a molecular weight of 477.59 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-(4-ethylpiperazin-1-yl)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-2-(4-methylphenyl)sulfonylprop-2-enenitrile is sourced from PubChem (CID 5389316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).