4-[8-[4-(4-cyclobutylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]benzamide;5-[8-[[4-(pyrrolidin-3-ylmethylsulfonyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one

C₅₅H₅₆N₁₀O₄S — CID 123148627

About 4-[8-[4-(4-cyclobutylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]benzamide;5-[8-[[4-(pyrrolidin-3-ylmethylsulfonyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one

4-[8-[4-(4-cyclobutylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]benzamide;5-[8-[[4-(pyrrolidin-3-ylmethylsulfonyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one (PubChem CID 123148627) has the molecular formula C₅₅H₅₆N₁₀O₄S and a molecular weight of 953.19 g/mol. Its IUPAC name is 4-[8-[4-(4-cyclobutylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]benzamide;5-[8-[[4-(pyrrolidin-3-ylmethylsulfonyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 4-[8-[4-(4-cyclobutylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]benzamide;5-[8-[[4-(pyrrolidin-3-ylmethylsulfonyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
• PubChem CID: 123148627
• Molecular Formula: C₅₅H₅₆N₁₀O₄S
• Molecular Weight: 953.19 g/mol
• Exact Mass: 952.42
• IUPAC Name: 4-[8-[4-(4-cyclobutylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]benzamide;5-[8-[[4-(pyrrolidin-3-ylmethylsulfonyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
• SMILES: NC(=O)c1ccc(-c2ccc(Nc3ccc(N4CCN(C5CCC5)CC4)cc3)c3nccn23)cc1.O=C1NCc2cc(-c3ccc(Cc4ccc(S(=O)(=O)CC5CCNC5)cc4)c4nccn34)ccc21
• InChI: InChI=1S/C28H30N6O.C27H26N4O3S/c29-27(35)21-6-4-20(5-7-21)26-13-12-25(28-30-14-15-34(26)28)31-22-8-10-24(11-9-22)33-18-16-32(17-19-33)23-2-1-3-23;32-27-24-7-3-20(14-22(24)16-30-27)25-8-4-21(26-29-11-12-31(25)26)13-18-1-5-23(6-2-18)35(33,34)17-19-9-10-28-15-19/h4-15,23,31H,1-3,16-19H2,(H2,29,35);1-8,11-12,14,19,28H,9-10,13,15-17H2,(H,30,32)
• InChIKey: GLYGTHUJCGYNOW-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 171.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.19
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-(4-cyclobutylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]benzamide;5-[8-[[4-(pyrrolidin-3-ylmethylsulfonyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?

The IUPAC name of 4-[8-[4-(4-cyclobutylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]benzamide;5-[8-[[4-(pyrrolidin-3-ylmethylsulfonyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one (CID 123148627) is 4-[8-[4-(4-cyclobutylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]benzamide;5-[8-[[4-(pyrrolidin-3-ylmethylsulfonyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 4-[8-[4-(4-cyclobutylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]benzamide;5-[8-[[4-(pyrrolidin-3-ylmethylsulfonyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 4-[8-[4-(4-cyclobutylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]benzamide;5-[8-[[4-(pyrrolidin-3-ylmethylsulfonyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one is NC(=O)c1ccc(-c2ccc(Nc3ccc(N4CCN(C5CCC5)CC4)cc3)c3nccn23)cc1.O=C1NCc2cc(-c3ccc(Cc4ccc(S(=O)(=O)CC5CCNC5)cc4)c4nccn34)ccc21.

What is the InChIKey of 4-[8-[4-(4-cyclobutylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]benzamide;5-[8-[[4-(pyrrolidin-3-ylmethylsulfonyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?

The InChIKey is GLYGTHUJCGYNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O.C27H26N4O3S/c29-27(35)21-6-4-20(5-7-21)26-13-12-25(28-30-14-15-34(26)28)31-22-8-10-24(11-9-22)33-18-16-32(17-19-33)23-2-1-3-23;32-27-24-7-3-20(14-22(24)16-30-27)25-8-4-21(26-29-11-12-31(25)26)13-18-1-5-23(6-2-18)35(33,34)17-19-9-10-28-15-19/h4-15,23,31H,1-3,16-19H2,(H2,29,35);1-8,11-12,14,19,28H,9-10,13,15-17H2,(H,30,32).

What are the key properties of 4-[8-[4-(4-cyclobutylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]benzamide;5-[8-[[4-(pyrrolidin-3-ylmethylsulfonyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?

4-[8-[4-(4-cyclobutylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]benzamide;5-[8-[[4-(pyrrolidin-3-ylmethylsulfonyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 953.19 g/mol, XLogP of 7.74, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[4-(4-cyclobutylpiperazin-1-yl)anilino]imidazo[1,2-a]pyridin-5-yl]benzamide;5-[8-[[4-(pyrrolidin-3-ylmethylsulfonyl)phenyl]methyl]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 123148627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123148627 — identifiers, structure, computed properties (public domain)

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