3-[(E)-4-[2-(4-amino-1-ethyl-3-methylpyrazol-5-yl)-5-formyl-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)imidazo[4,5-b]pyridine-6-carboxamide

C28H32N10O4 — CID 176944719

About 3-[(E)-4-[2-(4-amino-1-ethyl-3-methylpyrazol-5-yl)-5-formyl-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)imidazo[4,5-b]pyridine-6-carboxamide

3-[(E)-4-[2-(4-amino-1-ethyl-3-methylpyrazol-5-yl)-5-formyl-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 176944719) has the molecular formula C28H32N10O4 and a molecular weight of 572.63 g/mol. Its IUPAC name is 3-[(E)-4-[2-(4-amino-1-ethyl-3-methylpyrazol-5-yl)-5-formyl-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(E)-4-[2-(4-amino-1-ethyl-3-methylpyrazol-5-yl)-5-formyl-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 176944719
• Molecular Formula: C28H32N10O4
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.26
• IUPAC Name: 3-[(E)-4-[2-(4-amino-1-ethyl-3-methylpyrazol-5-yl)-5-formyl-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1nc(C)c(N)c1-c1nc2cc(C=O)cc(OCCO)c2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cnc21
• InChI: InChI=1S/C28H32N10O4/c1-4-38-24(22(29)16(2)35-38)27-33-19-11-17(15-40)12-21(42-10-9-39)23(19)36(27)7-5-6-8-37-26-20(34-28(37)31-3)13-18(14-32-26)25(30)41/h5-6,11-15,39H,4,7-10,29H2,1-3H3,(H2,30,41)(H,31,34)/b6-5+
• InChIKey: GZDBPTHMCOTDKJ-AATRIKPKSA-N
• XLogP: 2.14
• TPSA: 194.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[2-(4-amino-1-ethyl-3-methylpyrazol-5-yl)-5-formyl-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 3-[(E)-4-[2-(4-amino-1-ethyl-3-methylpyrazol-5-yl)-5-formyl-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)imidazo[4,5-b]pyridine-6-carboxamide (CID 176944719) is 3-[(E)-4-[2-(4-amino-1-ethyl-3-methylpyrazol-5-yl)-5-formyl-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 3-[(E)-4-[2-(4-amino-1-ethyl-3-methylpyrazol-5-yl)-5-formyl-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 3-[(E)-4-[2-(4-amino-1-ethyl-3-methylpyrazol-5-yl)-5-formyl-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)imidazo[4,5-b]pyridine-6-carboxamide is CCn1nc(C)c(N)c1-c1nc2cc(C=O)cc(OCCO)c2n1C/C=C/Cn1c(NC)nc2cc(C(N)=O)cnc21.

What is the InChIKey of 3-[(E)-4-[2-(4-amino-1-ethyl-3-methylpyrazol-5-yl)-5-formyl-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is GZDBPTHMCOTDKJ-AATRIKPKSA-N. The full InChI is InChI=1S/C28H32N10O4/c1-4-38-24(22(29)16(2)35-38)27-33-19-11-17(15-40)12-21(42-10-9-39)23(19)36(27)7-5-6-8-37-26-20(34-28(37)31-3)13-18(14-32-26)25(30)41/h5-6,11-15,39H,4,7-10,29H2,1-3H3,(H2,30,41)(H,31,34)/b6-5+.

What are the key properties of 3-[(E)-4-[2-(4-amino-1-ethyl-3-methylpyrazol-5-yl)-5-formyl-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)imidazo[4,5-b]pyridine-6-carboxamide?

3-[(E)-4-[2-(4-amino-1-ethyl-3-methylpyrazol-5-yl)-5-formyl-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 572.63 g/mol, XLogP of 2.14, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-4-[2-(4-amino-1-ethyl-3-methylpyrazol-5-yl)-5-formyl-7-(2-hydroxyethoxy)benzimidazol-1-yl]but-2-enyl]-2-(methylamino)imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 176944719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).