tert-butyl N-[1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate

C31H38N6O3Si — CID 67081751

About tert-butyl N-[1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate

tert-butyl N-[1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate (PubChem CID 67081751) has the molecular formula C31H38N6O3Si and a molecular weight of 570.77 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate
• PubChem CID: 67081751
• Molecular Formula: C31H38N6O3Si
• Molecular Weight: 570.77 g/mol
• Exact Mass: 570.28
• IUPAC Name: tert-butyl N-[1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate
• SMILES: CC(COc1cc(Nc2ncc3cc(C#C[Si](C)(C)C)ccc3n2)cc(-c2cnn(C)c2)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H38N6O3Si/c1-21(34-30(38)40-31(2,3)4)20-39-27-15-23(25-18-33-37(5)19-25)14-26(16-27)35-29-32-17-24-13-22(9-10-28(24)36-29)11-12-41(6,7)8/h9-10,13-19,21H,20H2,1-8H3,(H,34,38)(H,32,35,36)
• InChIKey: IJEXQZRCMOGXOC-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.77
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate (CID 67081751) is tert-butyl N-[1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate is CC(COc1cc(Nc2ncc3cc(C#C[Si](C)(C)C)ccc3n2)cc(-c2cnn(C)c2)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate?

The InChIKey is IJEXQZRCMOGXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3Si/c1-21(34-30(38)40-31(2,3)4)20-39-27-15-23(25-18-33-37(5)19-25)14-26(16-27)35-29-32-17-24-13-22(9-10-28(24)36-29)11-12-41(6,7)8/h9-10,13-19,21H,20H2,1-8H3,(H,34,38)(H,32,35,36).

What are the key properties of tert-butyl N-[1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate?

tert-butyl N-[1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate has a molecular weight of 570.77 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]propan-2-yl]carbamate is sourced from PubChem (CID 67081751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).