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

C36H43N15O5 — CID 176944706

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

2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropylamino)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 176944706) has the molecular formula C36H43N15O5 and a molecular weight of 765.84 g/mol. Its IUPAC name is 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropylamino)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropylamino)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 176944706
• Molecular Formula: C36H43N15O5
• Molecular Weight: 765.84 g/mol
• Exact Mass: 765.36
• IUPAC Name: 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropylamino)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(NCCCO)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cnc21
• InChI: InChI=1S/C36H43N15O5/c1-5-50-26(14-19(3)46-50)33(55)44-35-42-24-16-21(30(38)53)15-23(40-10-9-13-52)28(24)48(35)11-7-8-12-49-32-25(17-22(18-41-32)31(39)54)43-36(49)45-34(56)29-27(37)20(4)47-51(29)6-2/h7-8,14-18,40,52H,5-6,9-13,37H2,1-4H3,(H2,38,53)(H2,39,54)(H,42,44,55)(H,43,45,56)/b8-7+
• InChIKey: IDDZAECNXKIFQG-BQYQJAHWSA-N
• XLogP: 2.17
• TPSA: 286.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.84
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropylamino)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide (CID 176944706) is 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropylamino)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropylamino)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropylamino)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(NCCCO)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cnc21.

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

The InChIKey is IDDZAECNXKIFQG-BQYQJAHWSA-N. The full InChI is InChI=1S/C36H43N15O5/c1-5-50-26(14-19(3)46-50)33(55)44-35-42-24-16-21(30(38)53)15-23(40-10-9-13-52)28(24)48(35)11-7-8-12-49-32-25(17-22(18-41-32)31(39)54)43-36(49)45-34(56)29-27(37)20(4)47-51(29)6-2/h7-8,14-18,40,52H,5-6,9-13,37H2,1-4H3,(H2,38,53)(H2,39,54)(H,42,44,55)(H,43,45,56)/b8-7+.

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

2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropylamino)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 765.84 g/mol, XLogP of 2.17, 16 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropylamino)benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 176944706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).