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

C30H34FN7O — CID 58072555

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 58072555) has the molecular formula C30H34FN7O and a molecular weight of 527.65 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(4-methylpiperazin-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-methylpiperazin-1-yl)piperidin-1-yl]methanone
• PubChem CID: 58072555
• Molecular Formula: C30H34FN7O
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.28
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)CC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C30H34FN7O/c1-3-27-25(7-4-21-5-9-28(32)33-19-21)29(35-20-34-27)22-6-8-24(26(31)18-22)30(39)38-12-10-23(11-13-38)37-16-14-36(2)15-17-37/h5-6,8-9,18-20,23H,3,10-17H2,1-2H3,(H2,32,33)
• InChIKey: YZYXXXVDPPGXGW-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 91.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
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-(4-methylpiperazin-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-methylpiperazin-1-yl)piperidin-1-yl]methanone (CID 58072555) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)piperidin-1-yl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCC(N4CCN(C)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-methylpiperazin-1-yl)piperidin-1-yl]methanone?

The InChIKey is YZYXXXVDPPGXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O/c1-3-27-25(7-4-21-5-9-28(32)33-19-21)29(35-20-34-27)22-6-8-24(26(31)18-22)30(39)38-12-10-23(11-13-38)37-16-14-36(2)15-17-37/h5-6,8-9,18-20,23H,3,10-17H2,1-2H3,(H2,32,33).

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 527.65 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 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-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 58072555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).