2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone

C28H33N5O2S — CID 147024704

About 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 147024704) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
• PubChem CID: 147024704
• Molecular Formula: C28H33N5O2S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.24
• IUPAC Name: 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
• SMILES: Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(C(=O)N3CCCCC3)CC2)nc1
• InChI: InChI=1S/C28H33N5O2S/c29-24-7-6-21(26-5-4-14-36-26)16-22(24)17-25(34)23-18-30-27(31-19-23)15-20-8-12-33(13-9-20)28(35)32-10-2-1-3-11-32/h4-7,14,16,18-20H,1-3,8-13,15,17,29H2
• InChIKey: AWKINXHJFCSROC-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 92.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[1-(piperidine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?

The IUPAC name of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (CID 147024704) is 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.

What is the SMILES notation for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?

The canonical SMILES for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is Nc1ccc(-c2cccs2)cc1CC(=O)c1cnc(CC2CCN(C(=O)N3CCCCC3)CC2)nc1.

What is the InChIKey of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?

The InChIKey is AWKINXHJFCSROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/c29-24-7-6-21(26-5-4-14-36-26)16-22(24)17-25(34)23-18-30-27(31-19-23)15-20-8-12-33(13-9-20)28(35)32-10-2-1-3-11-32/h4-7,14,16,18-20H,1-3,8-13,15,17,29H2.

What are the key properties of 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?

2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 503.67 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-thiophen-2-ylphenyl)-1-[2-[[1-(piperidine-1-carbonyl)piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 147024704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).