2-[4-[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide

C29H31FN6O2 — CID 58235293

About 2-[4-[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide

2-[4-[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide (PubChem CID 58235293) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[4-[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[4-[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide
• PubChem CID: 58235293
• Molecular Formula: C29H31FN6O2
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.25
• IUPAC Name: 2-[4-[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide
• SMILES: CCc1nccc(-c2ccc(C(=O)N3CCN(CC(=O)N(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C29H31FN6O2/c1-4-26-23(8-5-20-6-10-27(31)33-18-20)22(11-12-32-26)21-7-9-24(25(30)17-21)29(38)36-15-13-35(14-16-36)19-28(37)34(2)3/h6-7,9-12,17-18H,4,13-16,19H2,1-3H3,(H2,31,33)
• InChIKey: FQEDGBZTSIHMTH-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 95.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[4-[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide (CID 58235293) is 2-[4-[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[4-[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[4-[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide is CCc1nccc(-c2ccc(C(=O)N3CCN(CC(=O)N(C)C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of 2-[4-[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide?

The InChIKey is FQEDGBZTSIHMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-4-26-23(8-5-20-6-10-27(31)33-18-20)22(11-12-32-26)21-7-9-24(25(30)17-21)29(38)36-15-13-35(14-16-36)19-28(37)34(2)3/h6-7,9-12,17-18H,4,13-16,19H2,1-3H3,(H2,31,33).

What are the key properties of 2-[4-[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide?

2-[4-[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 514.61 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-[2-(6-amino-3-pyridinyl)ethynyl]-2-ethyl-4-pyridinyl]-2-fluorobenzoyl]piperazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 58235293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).