2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone

C34H33N5O2 — CID 152859248

About 2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone

2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (PubChem CID 152859248) has the molecular formula C34H33N5O2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
• PubChem CID: 152859248
• Molecular Formula: C34H33N5O2
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.26
• IUPAC Name: 2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone
• SMILES: Nc1ccc(-c2ccccc2)cc1CC(=O)c1cnc(CC2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1
• InChI: InChI=1S/C34H33N5O2/c35-30-11-10-25(24-6-2-1-3-7-24)17-26(30)18-32(40)28-21-37-33(38-22-28)16-23-12-14-39(15-13-23)34(41)19-27-20-36-31-9-5-4-8-29(27)31/h1-11,17,20-23,36H,12-16,18-19,35H2
• InChIKey: TXERBOMWNLIBMJ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?

The IUPAC name of 2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone (CID 152859248) is 2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone.

What is the SMILES notation for 2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?

The canonical SMILES for 2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is Nc1ccc(-c2ccccc2)cc1CC(=O)c1cnc(CC2CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)nc1.

What is the InChIKey of 2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?

The InChIKey is TXERBOMWNLIBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O2/c35-30-11-10-25(24-6-2-1-3-7-24)17-26(30)18-32(40)28-21-37-33(38-22-28)16-23-12-14-39(15-13-23)34(41)19-27-20-36-31-9-5-4-8-29(27)31/h1-11,17,20-23,36H,12-16,18-19,35H2.

What are the key properties of 2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone?

2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone has a molecular weight of 543.67 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-phenylphenyl)-1-[2-[[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 152859248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).