1-(4-methoxyphenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one

C25H33N7O3 — CID 122343462

About 1-(4-methoxyphenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one

1-(4-methoxyphenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 122343462) has the molecular formula C25H33N7O3 and a molecular weight of 479.59 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
• PubChem CID: 122343462
• Molecular Formula: C25H33N7O3
• Molecular Weight: 479.59 g/mol
• Exact Mass: 479.26
• IUPAC Name: 1-(4-methoxyphenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one
• SMILES: COc1ccc(N2CC(C(=O)N3CCN(c4cc(N5CCN(C)CC5)ncn4)CC3)CC2=O)cc1
• InChI: InChI=1S/C25H33N7O3/c1-28-7-9-29(10-8-28)22-16-23(27-18-26-22)30-11-13-31(14-12-30)25(34)19-15-24(33)32(17-19)20-3-5-21(35-2)6-4-20/h3-6,16,18-19H,7-15,17H2,1-2H3
• InChIKey: VNZAJYPWEHXKQW-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 85.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.59
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one?

The IUPAC name of 1-(4-methoxyphenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one (CID 122343462) is 1-(4-methoxyphenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one.

What is the SMILES notation for 1-(4-methoxyphenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one?

The canonical SMILES for 1-(4-methoxyphenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one is COc1ccc(N2CC(C(=O)N3CCN(c4cc(N5CCN(C)CC5)ncn4)CC3)CC2=O)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one?

The InChIKey is VNZAJYPWEHXKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3/c1-28-7-9-29(10-8-28)22-16-23(27-18-26-22)30-11-13-31(14-12-30)25(34)19-15-24(33)32(17-19)20-3-5-21(35-2)6-4-20/h3-6,16,18-19H,7-15,17H2,1-2H3.

What are the key properties of 1-(4-methoxyphenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one?

1-(4-methoxyphenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 479.59 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 122343462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).