N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide

C32H39N7O2Si — CID 59452127

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

N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide (PubChem CID 59452127) has the molecular formula C32H39N7O2Si and a molecular weight of 581.80 g/mol. Its IUPAC name is N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide.

Molecular Properties

• Compound Name: N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide
• PubChem CID: 59452127
• Molecular Formula: C32H39N7O2Si
• Molecular Weight: 581.80 g/mol
• Exact Mass: 581.29
• IUPAC Name: N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide
• SMILES: Cn1cc(-c2cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)cc(OCCNC(=O)CN3CCCCC3)c2)cn1
• InChI: InChI=1S/C32H39N7O2Si/c1-38-22-27(21-35-38)25-17-28(19-29(18-25)41-14-11-33-31(40)23-39-12-6-5-7-13-39)36-32-34-20-26-16-24(8-9-30(26)37-32)10-15-42(2,3)4/h8-9,16-22H,5-7,11-14,23H2,1-4H3,(H,33,40)(H,34,36,37)
• InChIKey: IBDIKISWQQOUJQ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.80
LogP ≤ 5	4.98
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 N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide?

The IUPAC name of N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide (CID 59452127) is N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide.

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

The canonical SMILES for N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide is Cn1cc(-c2cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)cc(OCCNC(=O)CN3CCCCC3)c2)cn1.

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

The InChIKey is IBDIKISWQQOUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O2Si/c1-38-22-27(21-35-38)25-17-28(19-29(18-25)41-14-11-33-31(40)23-39-12-6-5-7-13-39)36-32-34-20-26-16-24(8-9-30(26)37-32)10-15-42(2,3)4/h8-9,16-22H,5-7,11-14,23H2,1-4H3,(H,33,40)(H,34,36,37).

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

N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide has a molecular weight of 581.80 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 59452127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).