3-[(E)-4-[2-amino-7-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

C34H45N11O5Si — CID 177249772

About 3-[(E)-4-[2-amino-7-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

3-[(E)-4-[2-amino-7-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 177249772) has the molecular formula C34H45N11O5Si and a molecular weight of 715.89 g/mol. Its IUPAC name is 3-[(E)-4-[2-amino-7-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(E)-4-[2-amino-7-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 177249772
• Molecular Formula: C34H45N11O5Si
• Molecular Weight: 715.89 g/mol
• Exact Mass: 715.34
• IUPAC Name: 3-[(E)-4-[2-amino-7-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(N)nc2cc(C(N)=O)cc(OCCO[Si](C)(C)C(C)(C)C)c21
• InChI: InChI=1S/C34H45N11O5Si/c1-8-45-25(15-20(2)42-45)31(48)41-33-40-24-17-22(29(36)47)19-38-30(24)44(33)12-10-9-11-43-27-23(39-32(43)37)16-21(28(35)46)18-26(27)49-13-14-50-51(6,7)34(3,4)5/h9-10,15-19H,8,11-14H2,1-7H3,(H2,35,46)(H2,36,47)(H2,37,39)(H,40,41,48)/b10-9+
• InChIKey: DBUNEBUJFCQXDT-MDZDMXLPSA-N
• XLogP: 4.00
• TPSA: 226.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.89
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[(E)-4-[2-amino-7-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 3-[(E)-4-[2-amino-7-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (CID 177249772) is 3-[(E)-4-[2-amino-7-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 3-[(E)-4-[2-amino-7-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 3-[(E)-4-[2-amino-7-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(N)nc2cc(C(N)=O)cc(OCCO[Si](C)(C)C(C)(C)C)c21.

What is the InChIKey of 3-[(E)-4-[2-amino-7-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is DBUNEBUJFCQXDT-MDZDMXLPSA-N. The full InChI is InChI=1S/C34H45N11O5Si/c1-8-45-25(15-20(2)42-45)31(48)41-33-40-24-17-22(29(36)47)19-38-30(24)44(33)12-10-9-11-43-27-23(39-32(43)37)16-21(28(35)46)18-26(27)49-13-14-50-51(6,7)34(3,4)5/h9-10,15-19H,8,11-14H2,1-7H3,(H2,35,46)(H2,36,47)(H2,37,39)(H,40,41,48)/b10-9+.

What are the key properties of 3-[(E)-4-[2-amino-7-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

3-[(E)-4-[2-amino-7-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 715.89 g/mol, XLogP of 4.00, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-4-[2-amino-7-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 177249772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).