2-(4-acetylphenyl)-1-[4-[5-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone

C32H40N6O3 — CID 167680861

About 2-(4-acetylphenyl)-1-[4-[5-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone

2-(4-acetylphenyl)-1-[4-[5-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 167680861) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is 2-(4-acetylphenyl)-1-[4-[5-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-acetylphenyl)-1-[4-[5-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 167680861
• Molecular Formula: C32H40N6O3
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.32
• IUPAC Name: 2-(4-acetylphenyl)-1-[4-[5-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: CC(=O)c1ccc(CC(=O)N2CCN(c3nc(Nc4ccc(OCCCN5CCCC5)cc4)ncc3C)CC2)cc1
• InChI: InChI=1S/C32H40N6O3/c1-24-23-33-32(34-28-10-12-29(13-11-28)41-21-5-16-36-14-3-4-15-36)35-31(24)38-19-17-37(18-20-38)30(40)22-26-6-8-27(9-7-26)25(2)39/h6-13,23H,3-5,14-22H2,1-2H3,(H,33,34,35)
• InChIKey: VNEOUPDANVMCIZ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenyl)-1-[4-[5-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(4-acetylphenyl)-1-[4-[5-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 167680861) is 2-(4-acetylphenyl)-1-[4-[5-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(4-acetylphenyl)-1-[4-[5-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(4-acetylphenyl)-1-[4-[5-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)c1ccc(CC(=O)N2CCN(c3nc(Nc4ccc(OCCCN5CCCC5)cc4)ncc3C)CC2)cc1.

What is the InChIKey of 2-(4-acetylphenyl)-1-[4-[5-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is VNEOUPDANVMCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-24-23-33-32(34-28-10-12-29(13-11-28)41-21-5-16-36-14-3-4-15-36)35-31(24)38-19-17-37(18-20-38)30(40)22-26-6-8-27(9-7-26)25(2)39/h6-13,23H,3-5,14-22H2,1-2H3,(H,33,34,35).

What are the key properties of 2-(4-acetylphenyl)-1-[4-[5-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone?

2-(4-acetylphenyl)-1-[4-[5-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 556.71 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylphenyl)-1-[4-[5-methyl-2-[4-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 167680861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).