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

C33H41N7O4Si — CID 67081912

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

tert-butyl N-[(2R)-1-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 67081912) has the molecular formula C33H41N7O4Si and a molecular weight of 627.82 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 67081912
• Molecular Formula: C33H41N7O4Si
• Molecular Weight: 627.82 g/mol
• Exact Mass: 627.30
• IUPAC Name: tert-butyl N-[(2R)-1-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethylamino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCOc1cc(Nc2ncc3cc(C#C[Si](C)(C)C)ccc3n2)cc(-c2cnn(C)c2)c1
• InChI: InChI=1S/C33H41N7O4Si/c1-22(37-32(42)44-33(2,3)4)30(41)34-12-13-43-28-17-24(26-20-36-40(5)21-26)16-27(18-28)38-31-35-19-25-15-23(9-10-29(25)39-31)11-14-45(6,7)8/h9-10,15-22H,12-13H2,1-8H3,(H,34,41)(H,37,42)(H,35,38,39)/t22-/m1/s1
• InChIKey: OBAXKKMWRZWUGV-JOCHJYFZSA-N
• XLogP: 5.41
• TPSA: 132.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.82
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of tert-butyl N-[(2R)-1-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethylamino]-1-oxopropan-2-yl]carbamate (CID 67081912) is tert-butyl N-[(2R)-1-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethylamino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(2R)-1-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethylamino]-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCOc1cc(Nc2ncc3cc(C#C[Si](C)(C)C)ccc3n2)cc(-c2cnn(C)c2)c1.

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

The InChIKey is OBAXKKMWRZWUGV-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H41N7O4Si/c1-22(37-32(42)44-33(2,3)4)30(41)34-12-13-43-28-17-24(26-20-36-40(5)21-26)16-27(18-28)38-31-35-19-25-15-23(9-10-29(25)39-31)11-14-45(6,7)8/h9-10,15-22H,12-13H2,1-8H3,(H,34,41)(H,37,42)(H,35,38,39)/t22-/m1/s1.

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

tert-butyl N-[(2R)-1-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 627.82 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[2-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]ethylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 67081912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).