3-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-2-N-(4-ethynylphenyl)pyrazine-2,3-dicarboxamide

C29H32N6O3Si — CID 59799276

About 3-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-2-N-(4-ethynylphenyl)pyrazine-2,3-dicarboxamide

3-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-2-N-(4-ethynylphenyl)pyrazine-2,3-dicarboxamide (PubChem CID 59799276) has the molecular formula C29H32N6O3Si and a molecular weight of 540.70 g/mol. Its IUPAC name is 3-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-2-N-(4-ethynylphenyl)pyrazine-2,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-2-N-(4-ethynylphenyl)pyrazine-2,3-dicarboxamide
• PubChem CID: 59799276
• Molecular Formula: C29H32N6O3Si
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.23
• IUPAC Name: 3-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-2-N-(4-ethynylphenyl)pyrazine-2,3-dicarboxamide
• SMILES: [C-]#[N+]N(CCO[Si](C)(C)C(C)(C)C)c1ccc(NC(=O)c2nccnc2C(=O)Nc2ccc(C#C)cc2)cc1
• InChI: InChI=1S/C29H32N6O3Si/c1-8-21-9-11-22(12-10-21)33-27(36)25-26(32-18-17-31-25)28(37)34-23-13-15-24(16-14-23)35(30-5)19-20-38-39(6,7)29(2,3)4/h1,9-18H,19-20H2,2-4,6-7H3,(H,33,36)(H,34,37)
• InChIKey: VQRHEILTXSJABR-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 100.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-2-N-(4-ethynylphenyl)pyrazine-2,3-dicarboxamide?

The IUPAC name of 3-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-2-N-(4-ethynylphenyl)pyrazine-2,3-dicarboxamide (CID 59799276) is 3-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-2-N-(4-ethynylphenyl)pyrazine-2,3-dicarboxamide.

What is the SMILES notation for 3-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-2-N-(4-ethynylphenyl)pyrazine-2,3-dicarboxamide?

The canonical SMILES for 3-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-2-N-(4-ethynylphenyl)pyrazine-2,3-dicarboxamide is [C-]#[N+]N(CCO[Si](C)(C)C(C)(C)C)c1ccc(NC(=O)c2nccnc2C(=O)Nc2ccc(C#C)cc2)cc1.

What is the InChIKey of 3-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-2-N-(4-ethynylphenyl)pyrazine-2,3-dicarboxamide?

The InChIKey is VQRHEILTXSJABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3Si/c1-8-21-9-11-22(12-10-21)33-27(36)25-26(32-18-17-31-25)28(37)34-23-13-15-24(16-14-23)35(30-5)19-20-38-39(6,7)29(2,3)4/h1,9-18H,19-20H2,2-4,6-7H3,(H,33,36)(H,34,37).

What are the key properties of 3-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-2-N-(4-ethynylphenyl)pyrazine-2,3-dicarboxamide?

3-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-2-N-(4-ethynylphenyl)pyrazine-2,3-dicarboxamide has a molecular weight of 540.70 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl-isocyanoamino]phenyl]-2-N-(4-ethynylphenyl)pyrazine-2,3-dicarboxamide is sourced from PubChem (CID 59799276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).