N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide

C₄₈H₄₈N₁₀O₅ — CID 139483107

About N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide

N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide (PubChem CID 139483107) has the molecular formula C₄₈H₄₈N₁₀O₅ and a molecular weight of 844.98 g/mol. Its IUPAC name is N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide.

Molecular Properties

• Compound Name: N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide
• PubChem CID: 139483107
• Molecular Formula: C₄₈H₄₈N₁₀O₅
• Molecular Weight: 844.98 g/mol
• Exact Mass: 844.38
• IUPAC Name: N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide
• SMILES: Nc1ncccc1-c1nc2ccc(-c3cccc(CCNC(=O)CCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1
• InChI: InChI=1S/C48H48N10O5/c49-42-34(11-6-26-53-42)43-55-37-19-18-35(54-44(37)57(43)32-16-14-31(15-17-32)48(50)23-7-24-48)30-9-4-8-29(28-30)22-27-52-39(59)13-2-1-3-25-51-36-12-5-10-33-41(36)47(63)58(46(33)62)38-20-21-40(60)56-45(38)61/h4-6,8-12,14-19,26,28,38,51H,1-3,7,13,20-25,27,50H2,(H2,49,53)(H,52,59)(H,56,60,61)
• InChIKey: QVGVWSUCDVKEJL-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 220.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.98
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide?

The IUPAC name of N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide (CID 139483107) is N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide.

What is the SMILES notation for N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide?

The canonical SMILES for N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide is Nc1ncccc1-c1nc2ccc(-c3cccc(CCNC(=O)CCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)nc2n1-c1ccc(C2(N)CCC2)cc1.

What is the InChIKey of N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide?

The InChIKey is QVGVWSUCDVKEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N10O5/c49-42-34(11-6-26-53-42)43-55-37-19-18-35(54-44(37)57(43)32-16-14-31(15-17-32)48(50)23-7-24-48)30-9-4-8-29(28-30)22-27-52-39(59)13-2-1-3-25-51-36-12-5-10-33-41(36)47(63)58(46(33)62)38-20-21-40(60)56-45(38)61/h4-6,8-12,14-19,26,28,38,51H,1-3,7,13,20-25,27,50H2,(H2,49,53)(H,52,59)(H,56,60,61).

What are the key properties of N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide?

N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide has a molecular weight of 844.98 g/mol, XLogP of 5.80, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[3-[4-(1-aminocyclobutyl)phenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-5-yl]phenyl]ethyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide is sourced from PubChem (CID 139483107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139483107 — identifiers, structure, computed properties (public domain)

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