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

C35H43FN8O — CID 58072644

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 58072644) has the molecular formula C35H43FN8O and a molecular weight of 610.78 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 58072644
• Molecular Formula: C35H43FN8O
• Molecular Weight: 610.78 g/mol
• Exact Mass: 610.35
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C5CCN(C)CC5)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C35H43FN8O/c1-3-32-30(7-4-25-5-9-33(37)38-23-25)34(40-24-39-32)26-6-8-29(31(36)22-26)35(45)44-16-12-28(13-17-44)43-20-18-42(19-21-43)27-10-14-41(2)15-11-27/h5-6,8-9,22-24,27-28H,3,10-21H2,1-2H3,(H2,37,38)
• InChIKey: TTWYGQNNRZQORN-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 94.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.78
LogP ≤ 5	3.54
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-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]methanone (CID 58072644) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]methanone.

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

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C5CCN(C)CC5)CC4)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-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]methanone?

The InChIKey is TTWYGQNNRZQORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN8O/c1-3-32-30(7-4-25-5-9-33(37)38-23-25)34(40-24-39-32)26-6-8-29(31(36)22-26)35(45)44-16-12-28(13-17-44)43-20-18-42(19-21-43)27-10-14-41(2)15-11-27/h5-6,8-9,22-24,27-28H,3,10-21H2,1-2H3,(H2,37,38).

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 610.78 g/mol, XLogP of 3.54, 5 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-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 58072644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).