2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-[2-[8-[(1-ethylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone

C37H41N7O — CID 161462117

About 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-[2-[8-[(1-ethylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone

2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-[2-[8-[(1-ethylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone (PubChem CID 161462117) has the molecular formula C37H41N7O and a molecular weight of 599.78 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-[2-[8-[(1-ethylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-[2-[8-[(1-ethylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone
• PubChem CID: 161462117
• Molecular Formula: C37H41N7O
• Molecular Weight: 599.78 g/mol
• Exact Mass: 599.34
• IUPAC Name: 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-[2-[8-[(1-ethylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone
• SMILES: CCn1cc(Nc2cccn3c(C#Cc4cc(C(=O)Cc5ccc(CN6CC[C@@H](N(C)C)C6)c(C)c5)ccc4C)cnc23)cn1
• InChI: InChI=1S/C37H41N7O/c1-6-43-24-32(21-39-43)40-35-8-7-16-44-33(22-38-37(35)44)14-13-29-20-30(11-9-26(29)2)36(45)19-28-10-12-31(27(3)18-28)23-42-17-15-34(25-42)41(4)5/h7-12,16,18,20-22,24,34,40H,6,15,17,19,23,25H2,1-5H3/t34-/m1/s1
• InChIKey: WBYJXBLWKLULCE-UUWRZZSWSA-N
• XLogP: 5.87
• TPSA: 70.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.78
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[8-[(1-ethylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone?

The IUPAC name of 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-[2-[8-[(1-ethylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone (CID 161462117) is 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-[2-[8-[(1-ethylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone.

What is the SMILES notation for 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-[2-[8-[(1-ethylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone?

The canonical SMILES for 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-[2-[8-[(1-ethylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone is CCn1cc(Nc2cccn3c(C#Cc4cc(C(=O)Cc5ccc(CN6CC[C@@H](N(C)C)C6)c(C)c5)ccc4C)cnc23)cn1.

What is the InChIKey of 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-[2-[8-[(1-ethylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone?

The InChIKey is WBYJXBLWKLULCE-UUWRZZSWSA-N. The full InChI is InChI=1S/C37H41N7O/c1-6-43-24-32(21-39-43)40-35-8-7-16-44-33(22-38-37(35)44)14-13-29-20-30(11-9-26(29)2)36(45)19-28-10-12-31(27(3)18-28)23-42-17-15-34(25-42)41(4)5/h7-12,16,18,20-22,24,34,40H,6,15,17,19,23,25H2,1-5H3/t34-/m1/s1.

What are the key properties of 2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-[2-[8-[(1-ethylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone?

2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-methylphenyl]-1-[3-[2-[8-[(1-ethylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone has a molecular weight of 599.78 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-[8-[(1-ethylpyrazol-4-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]-4-methylphenyl]ethanone is sourced from PubChem (CID 161462117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).