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

C35H47N11O5Si — CID 171447187

IUPAC3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(N)nc2cc(C(N)=O)cc(OCCCO[Si](C)(C)C(C)(C)C)c21
InChIInChI=1S/C35H47N11O5Si/c1-8-46-26(16-21(2)43-46)32(49)42-34-41-25-18-23(30(37)48)20-39-31(25)45(34)13-10-9-12-44-28-24(40-33(44)38)17-22(29(36)47)19-27(28)50-14-11-15-51-52(6,7)35(3,4)5/h9-10,16-20H,8,11-15H2,1-7H3,(H2,36,47)(H2,37,48)(H2,38,40)(H,41,42,49)/b10-9+
InChIKeyZSHFIRRGOCTXTK-MDZDMXLPSA-N
MW729.92 g/mol
LogP4.39
Rot. Bonds15

About 3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-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-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 171447187) has the molecular formula C35H47N11O5Si and a molecular weight of 729.92 g/mol. Its IUPAC name is 3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-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 Name3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID171447187
Molecular FormulaC35H47N11O5Si
Molecular Weight729.92 g/mol
Exact Mass729.35
IUPAC Name3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(N)nc2cc(C(N)=O)cc(OCCCO[Si](C)(C)C(C)(C)C)c21
InChIInChI=1S/C35H47N11O5Si/c1-8-46-26(16-21(2)43-46)32(49)42-34-41-25-18-23(30(37)48)20-39-31(25)45(34)13-10-9-12-44-28-24(40-33(44)38)17-22(29(36)47)19-27(28)50-14-11-15-51-52(6,7)35(3,4)5/h9-10,16-20H,8,11-15H2,1-7H3,(H2,36,47)(H2,37,48)(H2,38,40)(H,41,42,49)/b10-9+
InChIKeyZSHFIRRGOCTXTK-MDZDMXLPSA-N
XLogP4.39
TPSA226.11 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.92
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-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-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (CID 171447187) is 3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-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-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-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-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-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(OCCCO[Si](C)(C)C(C)(C)C)c21.
What is the InChIKey of 3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-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 ZSHFIRRGOCTXTK-MDZDMXLPSA-N. The full InChI is InChI=1S/C35H47N11O5Si/c1-8-46-26(16-21(2)43-46)32(49)42-34-41-25-18-23(30(37)48)20-39-31(25)45(34)13-10-9-12-44-28-24(40-33(44)38)17-22(29(36)47)19-27(28)50-14-11-15-51-52(6,7)35(3,4)5/h9-10,16-20H,8,11-15H2,1-7H3,(H2,36,47)(H2,37,48)(H2,38,40)(H,41,42,49)/b10-9+.
What are the key properties of 3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-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-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-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 729.92 g/mol, XLogP of 4.39, 15 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-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-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 171447187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).