[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone

C26H25F3N6O — CID 58072892

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone (PubChem CID 58072892) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
• PubChem CID: 58072892
• Molecular Formula: C26H25F3N6O
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.20
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C26H25F3N6O/c1-2-22-20(6-3-17-4-8-24(30)31-14-17)25(33-16-32-22)18-5-7-19(21(27)13-18)26(36)35-11-9-34(10-12-35)15-23(28)29/h4-5,7-8,13-14,16,23H,2,9-12,15H2,1H3,(H2,30,31)
• InChIKey: RJQLIBITTSLUFF-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 88.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	3.24
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 [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone (CID 58072892) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(F)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone?

The InChIKey is RJQLIBITTSLUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O/c1-2-22-20(6-3-17-4-8-24(30)31-14-17)25(33-16-32-22)18-5-7-19(21(27)13-18)26(36)35-11-9-34(10-12-35)15-23(28)29/h4-5,7-8,13-14,16,23H,2,9-12,15H2,1H3,(H2,30,31).

What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone?

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone has a molecular weight of 494.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58072892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).