2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid

C23H24BrN5O5 — CID 15617208

About 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid

2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid (PubChem CID 15617208) has the molecular formula C23H24BrN5O5 and a molecular weight of 530.38 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid
• PubChem CID: 15617208
• Molecular Formula: C23H24BrN5O5
• Molecular Weight: 530.38 g/mol
• Exact Mass: 529.10
• IUPAC Name: 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid
• SMILES: CN1CCN(C(=O)Cn2c(-c3ccc(Br)cc3)nc3cccnc32)CC1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C19H20BrN5O.C4H4O4/c1-23-9-11-24(12-10-23)17(26)13-25-18(14-4-6-15(20)7-5-14)22-16-3-2-8-21-19(16)25;5-3(6)1-2-4(7)8/h2-8H,9-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
• InChIKey: UXGWLXXOZQGFCI-WLHGVMLRSA-N
• XLogP: 2.35
• TPSA: 128.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.38
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid?

The IUPAC name of 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid (CID 15617208) is 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid.

What is the SMILES notation for 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid?

The canonical SMILES for 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid is CN1CCN(C(=O)Cn2c(-c3ccc(Br)cc3)nc3cccnc32)CC1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid?

The InChIKey is UXGWLXXOZQGFCI-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H20BrN5O.C4H4O4/c1-23-9-11-24(12-10-23)17(26)13-25-18(14-4-6-15(20)7-5-14)22-16-3-2-8-21-19(16)25;5-3(6)1-2-4(7)8/h2-8H,9-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.

What are the key properties of 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid?

2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid has a molecular weight of 530.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid is sourced from PubChem (CID 15617208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).