2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone

C32H34N4O — CID 147241233

About 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone

2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone (PubChem CID 147241233) has the molecular formula C32H34N4O and a molecular weight of 490.65 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone
• PubChem CID: 147241233
• Molecular Formula: C32H34N4O
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.27
• IUPAC Name: 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone
• SMILES: Cc1ccc(C(=O)Cc2ccc(CN3CC[C@@H](N(C)C)C3)c(C)c2)cc1C#Cc1cnc2ccccn12
• InChI: InChI=1S/C32H34N4O/c1-23-8-10-27(19-26(23)12-13-29-20-33-32-7-5-6-15-36(29)32)31(37)18-25-9-11-28(24(2)17-25)21-35-16-14-30(22-35)34(3)4/h5-11,15,17,19-20,30H,14,16,18,21-22H2,1-4H3/t30-/m1/s1
• InChIKey: CKUVGUYZJNYXGD-SSEXGKCCSA-N
• XLogP: 4.91
• TPSA: 40.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone?

The IUPAC name of 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone (CID 147241233) is 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone.

What is the SMILES notation for 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone?

The canonical SMILES for 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone is Cc1ccc(C(=O)Cc2ccc(CN3CC[C@@H](N(C)C)C3)c(C)c2)cc1C#Cc1cnc2ccccn12.

What is the InChIKey of 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone?

The InChIKey is CKUVGUYZJNYXGD-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H34N4O/c1-23-8-10-27(19-26(23)12-13-29-20-33-32-7-5-6-15-36(29)32)31(37)18-25-9-11-28(24(2)17-25)21-35-16-14-30(22-35)34(3)4/h5-11,15,17,19-20,30H,14,16,18,21-22H2,1-4H3/t30-/m1/s1.

What are the key properties of 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone?

2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone has a molecular weight of 490.65 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]ethanone is sourced from PubChem (CID 147241233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).