4-amino-1-ethyl-3-methylpyrazole-5-carbaldehyde;3-[(E)-4-[5-carbamoyl-7-(4-hydroxybutoxy)-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

C38H48N14O6 — CID 176944619

About 4-amino-1-ethyl-3-methylpyrazole-5-carbaldehyde;3-[(E)-4-[5-carbamoyl-7-(4-hydroxybutoxy)-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

4-amino-1-ethyl-3-methylpyrazole-5-carbaldehyde;3-[(E)-4-[5-carbamoyl-7-(4-hydroxybutoxy)-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 176944619) has the molecular formula C38H48N14O6 and a molecular weight of 796.89 g/mol. Its IUPAC name is 4-amino-1-ethyl-3-methylpyrazole-5-carbaldehyde;3-[(E)-4-[5-carbamoyl-7-(4-hydroxybutoxy)-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 4-amino-1-ethyl-3-methylpyrazole-5-carbaldehyde;3-[(E)-4-[5-carbamoyl-7-(4-hydroxybutoxy)-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 176944619
• Molecular Formula: C38H48N14O6
• Molecular Weight: 796.89 g/mol
• Exact Mass: 796.39
• IUPAC Name: 4-amino-1-ethyl-3-methylpyrazole-5-carbaldehyde;3-[(E)-4-[5-carbamoyl-7-(4-hydroxybutoxy)-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1nc(C)c(N)c1C=O.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cc(OCCCCO)c21
• InChI: InChI=1S/C31H37N11O5.C7H11N3O/c1-4-42-23(13-18(2)39-42)29(46)38-31-37-22-15-20(27(33)45)17-35-28(22)41(31)10-6-5-9-40-25-21(36-30(40)34-3)14-19(26(32)44)16-24(25)47-12-8-7-11-43;1-3-10-6(4-11)7(8)5(2)9-10/h5-6,13-17,43H,4,7-12H2,1-3H3,(H2,32,44)(H2,33,45)(H,34,36)(H,37,38,46);4H,3,8H2,1-2H3/b6-5+
• InChIKey: CZSVKAVNRXILLH-IPZCTEOASA-N
• XLogP: 2.81
• TPSA: 284.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.89
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-ethyl-3-methylpyrazole-5-carbaldehyde;3-[(E)-4-[5-carbamoyl-7-(4-hydroxybutoxy)-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 4-amino-1-ethyl-3-methylpyrazole-5-carbaldehyde;3-[(E)-4-[5-carbamoyl-7-(4-hydroxybutoxy)-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (CID 176944619) is 4-amino-1-ethyl-3-methylpyrazole-5-carbaldehyde;3-[(E)-4-[5-carbamoyl-7-(4-hydroxybutoxy)-2-(methylamino)benzimidazol-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 4-amino-1-ethyl-3-methylpyrazole-5-carbaldehyde;3-[(E)-4-[5-carbamoyl-7-(4-hydroxybutoxy)-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 4-amino-1-ethyl-3-methylpyrazole-5-carbaldehyde;3-[(E)-4-[5-carbamoyl-7-(4-hydroxybutoxy)-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is CCn1nc(C)c(N)c1C=O.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cc(OCCCCO)c21.

What is the InChIKey of 4-amino-1-ethyl-3-methylpyrazole-5-carbaldehyde;3-[(E)-4-[5-carbamoyl-7-(4-hydroxybutoxy)-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is CZSVKAVNRXILLH-IPZCTEOASA-N. The full InChI is InChI=1S/C31H37N11O5.C7H11N3O/c1-4-42-23(13-18(2)39-42)29(46)38-31-37-22-15-20(27(33)45)17-35-28(22)41(31)10-6-5-9-40-25-21(36-30(40)34-3)14-19(26(32)44)16-24(25)47-12-8-7-11-43;1-3-10-6(4-11)7(8)5(2)9-10/h5-6,13-17,43H,4,7-12H2,1-3H3,(H2,32,44)(H2,33,45)(H,34,36)(H,37,38,46);4H,3,8H2,1-2H3/b6-5+;.

What are the key properties of 4-amino-1-ethyl-3-methylpyrazole-5-carbaldehyde;3-[(E)-4-[5-carbamoyl-7-(4-hydroxybutoxy)-2-(methylamino)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

4-amino-1-ethyl-3-methylpyrazole-5-carbaldehyde;3-[(E)-4-[5-carbamoyl-7-(4-hydroxybutoxy)-2-(methylamino)benzimidazol-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 796.89 g/mol, XLogP of 2.81, 17 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-ethyl-3-methylpyrazole-5-carbaldehyde;3-[(E)-4-[5-carbamoyl-7-(4-hydroxybutoxy)-2-(methylamino)benzimidazol-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 176944619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).