2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

C₃₁H₃₉FN₆OSi — CID 69350423

About 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 69350423) has the molecular formula C₃₁H₃₉FN₆OSi and a molecular weight of 558.78 g/mol. Its IUPAC name is 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 69350423
• Molecular Formula: C₃₁H₃₉FN₆OSi
• Molecular Weight: 558.78 g/mol
• Exact Mass: 558.29
• IUPAC Name: 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: Cc1cccc(-c2nn(COCC[Si](C)(C)C)cc2-c2ccc(F)c(-c3ccc(N4CCN(C)CC4)nc3)c2)n1
• InChI: InChI=1S/C31H39FN6OSi/c1-23-7-6-8-29(34-23)31-27(21-38(35-31)22-39-17-18-40(3,4)5)24-9-11-28(32)26(19-24)25-10-12-30(33-20-25)37-15-13-36(2)14-16-37/h6-12,19-21H,13-18,22H2,1-5H3
• InChIKey: WWIHDXNIDYILDW-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.78
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 69350423) is 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is Cc1cccc(-c2nn(COCC[Si](C)(C)C)cc2-c2ccc(F)c(-c3ccc(N4CCN(C)CC4)nc3)c2)n1.

What is the InChIKey of 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is WWIHDXNIDYILDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6OSi/c1-23-7-6-8-29(34-23)31-27(21-38(35-31)22-39-17-18-40(3,4)5)24-9-11-28(32)26(19-24)25-10-12-30(33-20-25)37-15-13-36(2)14-16-37/h6-12,19-21H,13-18,22H2,1-5H3.

What are the key properties of 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?

2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 558.78 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-fluoro-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-3-(6-methyl-2-pyridinyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 69350423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 69350423 — identifiers, structure, computed properties (public domain)

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