[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol

C26H28ClFN6O — CID 123411803

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol (PubChem CID 123411803) has the molecular formula C26H28ClFN6O and a molecular weight of 495.00 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol.

Molecular Properties

• Compound Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol
• PubChem CID: 123411803
• Molecular Formula: C26H28ClFN6O
• Molecular Weight: 495.00 g/mol
• Exact Mass: 494.20
• IUPAC Name: [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol
• SMILES: CCc1ncnc(-c2cc(F)c(C(O)N3CCN(CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C26H28ClFN6O/c1-3-22-19(7-5-17-6-8-23(29)30-15-17)25(32-16-31-22)18-13-20(27)24(21(28)14-18)26(35)34-11-9-33(4-2)10-12-34/h6,8,13-16,26,35H,3-4,9-12H2,1-2H3,(H2,29,30)
• InChIKey: ZBDHPXVGDLWEMA-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.00
LogP ≤ 5	3.50
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-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol?

The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol (CID 123411803) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol.

What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol?

The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol is CCc1ncnc(-c2cc(F)c(C(O)N3CCN(CC)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol?

The InChIKey is ZBDHPXVGDLWEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O/c1-3-22-19(7-5-17-6-8-23(29)30-15-17)25(32-16-31-22)18-13-20(27)24(21(28)14-18)26(35)34-11-9-33(4-2)10-12-34/h6,8,13-16,26,35H,3-4,9-12H2,1-2H3,(H2,29,30).

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol has a molecular weight of 495.00 g/mol, XLogP of 3.50, 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-chloro-6-fluorophenyl]-(4-ethylpiperazin-1-yl)methanol is sourced from PubChem (CID 123411803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).