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

C32H38IN7O2Si — CID 67080713

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

N-[2-[3-[1-(iodomethyl)pyrazol-4-yl]-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide (PubChem CID 67080713) has the molecular formula C32H38IN7O2Si and a molecular weight of 707.69 g/mol. Its IUPAC name is N-[2-[3-[1-(iodomethyl)pyrazol-4-yl]-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide.

Molecular Properties

• Compound Name: N-[2-[3-[1-(iodomethyl)pyrazol-4-yl]-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide
• PubChem CID: 67080713
• Molecular Formula: C32H38IN7O2Si
• Molecular Weight: 707.69 g/mol
• Exact Mass: 707.19
• IUPAC Name: N-[2-[3-[1-(iodomethyl)pyrazol-4-yl]-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide
• SMILES: C[Si](C)(C)C#Cc1ccc2nc(Nc3cc(OCCNC(=O)CN4CCCCC4)cc(-c4cnn(CI)c4)c3)ncc2c1
• InChI: InChI=1S/C32H38IN7O2Si/c1-43(2,3)14-9-24-7-8-30-26(15-24)19-35-32(38-30)37-28-16-25(27-20-36-40(21-27)23-33)17-29(18-28)42-13-10-34-31(41)22-39-11-5-4-6-12-39/h7-8,15-21H,4-6,10-13,22-23H2,1-3H3,(H,34,41)(H,35,37,38)
• InChIKey: AFAFWTZIYZJSHZ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.69
LogP ≤ 5	5.84
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[3-[1-(iodomethyl)pyrazol-4-yl]-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide (CID 67080713) is N-[2-[3-[1-(iodomethyl)pyrazol-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-(iodomethyl)pyrazol-4-yl]-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide?

The canonical SMILES for N-[2-[3-[1-(iodomethyl)pyrazol-4-yl]-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide is C[Si](C)(C)C#Cc1ccc2nc(Nc3cc(OCCNC(=O)CN4CCCCC4)cc(-c4cnn(CI)c4)c3)ncc2c1.

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

The InChIKey is AFAFWTZIYZJSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38IN7O2Si/c1-43(2,3)14-9-24-7-8-30-26(15-24)19-35-32(38-30)37-28-16-25(27-20-36-40(21-27)23-33)17-29(18-28)42-13-10-34-31(41)22-39-11-5-4-6-12-39/h7-8,15-21H,4-6,10-13,22-23H2,1-3H3,(H,34,41)(H,35,37,38).

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

N-[2-[3-[1-(iodomethyl)pyrazol-4-yl]-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide has a molecular weight of 707.69 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[1-(iodomethyl)pyrazol-4-yl]-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethyl]-2-piperidin-1-ylacetamide is sourced from PubChem (CID 67080713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).