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

C28H29FN6O3S — CID 58072818

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (PubChem CID 58072818) has the molecular formula C28H29FN6O3S and a molecular weight of 548.64 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
• PubChem CID: 58072818
• Molecular Formula: C28H29FN6O3S
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.20
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCS(=O)(=O)C4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C28H29FN6O3S/c1-2-25-23(6-3-19-4-8-26(30)31-16-19)27(33-18-32-25)20-5-7-22(24(29)15-20)28(36)35-12-10-34(11-13-35)21-9-14-39(37,38)17-21/h4-5,7-8,15-16,18,21H,2,9-14,17H2,1H3,(H2,30,31)
• InChIKey: PVVNPKKVRBGINJ-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 122.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	2.17
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 [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone (CID 58072818) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(1,1-dioxothiolan-3-yl)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-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CCS(=O)(=O)C4)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-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone?

The InChIKey is PVVNPKKVRBGINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3S/c1-2-25-23(6-3-19-4-8-26(30)31-16-19)27(33-18-32-25)20-5-7-22(24(29)15-20)28(36)35-12-10-34(11-13-35)21-9-14-39(37,38)17-21/h4-5,7-8,15-16,18,21H,2,9-14,17H2,1H3,(H2,30,31).

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone has a molecular weight of 548.64 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 58072818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).