1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate

C34H40N6O5Si — CID 59325591

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 59325591) has the molecular formula C34H40N6O5Si and a molecular weight of 640.82 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 59325591
• Molecular Formula: C34H40N6O5Si
• Molecular Weight: 640.82 g/mol
• Exact Mass: 640.28
• IUPAC Name: 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)[C@@H]1C[C@H](Oc2cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)cc(-c3cnn(C)c3)c2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H40N6O5Si/c1-34(2,3)45-33(42)40-21-28(17-30(40)31(41)43-5)44-27-15-23(25-19-36-39(4)20-25)14-26(16-27)37-32-35-18-24-13-22(9-10-29(24)38-32)11-12-46(6,7)8/h9-10,13-16,18-20,28,30H,17,21H2,1-8H3,(H,35,37,38)/t28-,30-/m0/s1
• InChIKey: NJODSQJXGQLRDA-JDXGNMNLSA-N
• XLogP: 5.93
• TPSA: 120.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.82
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate (CID 59325591) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](Oc2cc(Nc3ncc4cc(C#C[Si](C)(C)C)ccc4n3)cc(-c3cnn(C)c3)c2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate?

The InChIKey is NJODSQJXGQLRDA-JDXGNMNLSA-N. The full InChI is InChI=1S/C34H40N6O5Si/c1-34(2,3)45-33(42)40-21-28(17-30(40)31(41)43-5)44-27-15-23(25-19-36-39(4)20-25)14-26(16-27)37-32-35-18-24-13-22(9-10-29(24)38-32)11-12-46(6,7)8/h9-10,13-16,18-20,28,30H,17,21H2,1-8H3,(H,35,37,38)/t28-,30-/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 640.82 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-[3-(1-methylpyrazol-4-yl)-5-[[6-(2-trimethylsilylethynyl)quinazolin-2-yl]amino]phenoxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59325591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).