1-[4-[2-amino-6-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

C35H49N9O5Si — CID 175028396

About 1-[4-[2-amino-6-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

1-[4-[2-amino-6-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (PubChem CID 175028396) has the molecular formula C35H49N9O5Si and a molecular weight of 703.92 g/mol. Its IUPAC name is 1-[4-[2-amino-6-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[2-amino-6-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
• PubChem CID: 175028396
• Molecular Formula: C35H49N9O5Si
• Molecular Weight: 703.92 g/mol
• Exact Mass: 703.36
• IUPAC Name: 1-[4-[2-amino-6-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CC=CCNc1c(N)cc(C(N)=O)cc1OCCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C35H49N9O5Si/c1-8-44-28(18-22(2)42-44)33(47)41-34-40-26-20-23(31(37)45)12-13-27(26)43(34)15-10-9-14-39-30-25(36)19-24(32(38)46)21-29(30)48-16-11-17-49-50(6,7)35(3,4)5/h9-10,12-13,18-21,39H,8,11,14-17,36H2,1-7H3,(H2,37,45)(H2,38,46)(H,40,41,47)
• InChIKey: CIZAIPFGNMSZDZ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 207.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.92
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-6-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The IUPAC name of 1-[4-[2-amino-6-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (CID 175028396) is 1-[4-[2-amino-6-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[4-[2-amino-6-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The canonical SMILES for 1-[4-[2-amino-6-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CC=CCNc1c(N)cc(C(N)=O)cc1OCCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-[4-[2-amino-6-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The InChIKey is CIZAIPFGNMSZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N9O5Si/c1-8-44-28(18-22(2)42-44)33(47)41-34-40-26-20-23(31(37)45)12-13-27(26)43(34)15-10-9-14-39-30-25(36)19-24(32(38)46)21-29(30)48-16-11-17-49-50(6,7)35(3,4)5/h9-10,12-13,18-21,39H,8,11,14-17,36H2,1-7H3,(H2,37,45)(H2,38,46)(H,40,41,47).

What are the key properties of 1-[4-[2-amino-6-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

1-[4-[2-amino-6-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide has a molecular weight of 703.92 g/mol, XLogP of 5.05, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-amino-6-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 175028396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).