2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide

C40H48N16O5 — CID 176944569

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-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]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-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 176944569) has the molecular formula C40H48N16O5 and a molecular weight of 832.93 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-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]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-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 176944569
• Molecular Formula: C40H48N16O5
• Molecular Weight: 832.93 g/mol
• Exact Mass: 832.40
• 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-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(NCCN3CC4CC3CO4)c2n1C/C=C/Cn1c(NC(=O)c2c(N)c(C)nn2CC)nc2cc(C(N)=O)cnc21
• InChI: InChI=1S/C40H48N16O5/c1-5-55-30(13-21(3)50-55)37(59)48-39-46-28-15-23(34(42)57)14-27(44-9-12-52-19-26-17-25(52)20-61-26)32(28)53(39)10-7-8-11-54-36-29(16-24(18-45-36)35(43)58)47-40(54)49-38(60)33-31(41)22(4)51-56(33)6-2/h7-8,13-16,18,25-26,44H,5-6,9-12,17,19-20,41H2,1-4H3,(H2,42,57)(H2,43,58)(H,46,48,59)(H,47,49,60)/b8-7+
• InChIKey: MVSANAHIZXAXHJ-BQYQJAHWSA-N
• XLogP: 2.26
• TPSA: 279.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.93
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]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-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide (CID 176944569) 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-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]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-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]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-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(NCCN3CC4CC3CO4)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-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is MVSANAHIZXAXHJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C40H48N16O5/c1-5-55-30(13-21(3)50-55)37(59)48-39-46-28-15-23(34(42)57)14-27(44-9-12-52-19-26-17-25(52)20-61-26)32(28)53(39)10-7-8-11-54-36-29(16-24(18-45-36)35(43)58)47-40(54)49-38(60)33-31(41)22(4)51-56(33)6-2/h7-8,13-16,18,25-26,44H,5-6,9-12,17,19-20,41H2,1-4H3,(H2,42,57)(H2,43,58)(H,46,48,59)(H,47,49,60)/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-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]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-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 832.93 g/mol, XLogP of 2.26, 16 rotatable bonds, 6 hydrogen bond donors, and 17 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-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]benzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 176944569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).