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

C28H31FN6O2 — CID 53353659

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone (PubChem CID 53353659) has the molecular formula C28H31FN6O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
• PubChem CID: 53353659
• Molecular Formula: C28H31FN6O2
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.25
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)(C)O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C28H31FN6O2/c1-4-24-22(8-5-19-6-10-25(30)31-16-19)26(33-18-32-24)20-7-9-21(23(29)15-20)27(36)35-13-11-34(12-14-35)17-28(2,3)37/h6-7,9-10,15-16,18,37H,4,11-14,17H2,1-3H3,(H2,30,31)
• InChIKey: AVOLABBAFBXDDY-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone (CID 53353659) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxy-2-methylpropyl)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-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(C)(C)O)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-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?

The InChIKey is AVOLABBAFBXDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O2/c1-4-24-22(8-5-19-6-10-25(30)31-16-19)26(33-18-32-24)20-7-9-21(23(29)15-20)27(36)35-13-11-34(12-14-35)17-28(2,3)37/h6-7,9-10,15-16,18,37H,4,11-14,17H2,1-3H3,(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-hydroxy-2-methylpropyl)piperazin-1-yl]methanone?

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone has a molecular weight of 502.59 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-hydroxy-2-methylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 53353659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).