3-fluoro-N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]pyridine-2-carboxamide

C31H30FN7O2Si — CID 67081655

About 3-fluoro-N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]pyridine-2-carboxamide

3-fluoro-N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]pyridine-2-carboxamide (PubChem CID 67081655) has the molecular formula C31H30FN7O2Si and a molecular weight of 579.71 g/mol. Its IUPAC name is 3-fluoro-N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]pyridine-2-carboxamide
• PubChem CID: 67081655
• Molecular Formula: C31H30FN7O2Si
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.22
• IUPAC Name: 3-fluoro-N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]pyridine-2-carboxamide
• SMILES: Cn1cc(-c2cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)cc(OCCNC(=O)c3ncccc3F)c2)cn1
• InChI: InChI=1S/C31H30FN7O2Si/c1-39-20-24(19-36-39)22-15-25(17-26(16-22)41-12-11-34-30(40)29-27(32)6-5-10-33-29)37-31-35-18-23-14-21(7-8-28(23)38-31)9-13-42(2,3)4/h5-8,10,14-20H,11-12H2,1-4H3,(H,34,40)(H,35,37,38)
• InChIKey: DTZUKMYGPNDIPL-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]pyridine-2-carboxamide?

The IUPAC name of 3-fluoro-N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]pyridine-2-carboxamide (CID 67081655) is 3-fluoro-N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]pyridine-2-carboxamide.

What is the SMILES notation for 3-fluoro-N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]pyridine-2-carboxamide?

The canonical SMILES for 3-fluoro-N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]pyridine-2-carboxamide is Cn1cc(-c2cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)cc(OCCNC(=O)c3ncccc3F)c2)cn1.

What is the InChIKey of 3-fluoro-N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]pyridine-2-carboxamide?

The InChIKey is DTZUKMYGPNDIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O2Si/c1-39-20-24(19-36-39)22-15-25(17-26(16-22)41-12-11-34-30(40)29-27(32)6-5-10-33-29)37-31-35-18-23-14-21(7-8-28(23)38-31)9-13-42(2,3)4/h5-8,10,14-20H,11-12H2,1-4H3,(H,34,40)(H,35,37,38).

What are the key properties of 3-fluoro-N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]pyridine-2-carboxamide?

3-fluoro-N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]pyridine-2-carboxamide has a molecular weight of 579.71 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 67081655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).