2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone

C31H32FN5O2S — CID 159071938

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone (PubChem CID 159071938) has the molecular formula C31H32FN5O2S and a molecular weight of 557.70 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone
• PubChem CID: 159071938
• Molecular Formula: C31H32FN5O2S
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.23
• IUPAC Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone
• SMILES: COCC(/C=C/c1ccc(F)cc1)N1CCN(c2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CC1
• InChI: InChI=1S/C31H32FN5O2S/c1-39-21-27(10-6-22-4-8-26(32)9-5-22)36-12-14-37(15-13-36)31-34-19-25(20-35-31)29(38)18-24-17-23(7-11-28(24)33)30-3-2-16-40-30/h2-11,16-17,19-20,27H,12-15,18,21,33H2,1H3/b10-6+
• InChIKey: JZTMVBNEHWNKGM-UXBLZVDNSA-N
• XLogP: 5.20
• TPSA: 84.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone?

The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone (CID 159071938) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone.

What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone?

The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone is COCC(/C=C/c1ccc(F)cc1)N1CCN(c2ncc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn2)CC1.

What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone?

The InChIKey is JZTMVBNEHWNKGM-UXBLZVDNSA-N. The full InChI is InChI=1S/C31H32FN5O2S/c1-39-21-27(10-6-22-4-8-26(32)9-5-22)36-12-14-37(15-13-36)31-34-19-25(20-35-31)29(38)18-24-17-23(7-11-28(24)33)30-3-2-16-40-30/h2-11,16-17,19-20,27H,12-15,18,21,33H2,1H3/b10-6+.

What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone?

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone has a molecular weight of 557.70 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[4-[(E)-4-(4-fluorophenyl)-1-methoxybut-3-en-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 159071938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).