5-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-ethenylphenol

C37H33N7O — CID 171103455

About 5-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-ethenylphenol

5-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-ethenylphenol (PubChem CID 171103455) has the molecular formula C37H33N7O and a molecular weight of 591.72 g/mol. Its IUPAC name is 5-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-ethenylphenol.

Molecular Properties

• Compound Name: 5-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-ethenylphenol
• PubChem CID: 171103455
• Molecular Formula: C37H33N7O
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.27
• IUPAC Name: 5-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-ethenylphenol
• SMILES: C=Cc1ccc(N2CC3(CN(Cc4ccc(-n5c(-c6cccnc6N)nc6ccc(-c7ccccc7)nc65)cc4)C3)C2)cc1O
• InChI: InChI=1S/C37H33N7O/c1-2-26-12-15-29(19-33(26)45)43-23-37(24-43)21-42(22-37)20-25-10-13-28(14-11-25)44-35(30-9-6-18-39-34(30)38)41-32-17-16-31(40-36(32)44)27-7-4-3-5-8-27/h2-19,45H,1,20-24H2,(H2,38,39)
• InChIKey: RJXSMRKJRDVSAQ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-ethenylphenol?

The IUPAC name of 5-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-ethenylphenol (CID 171103455) is 5-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-ethenylphenol.

What is the SMILES notation for 5-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-ethenylphenol?

The canonical SMILES for 5-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-ethenylphenol is C=Cc1ccc(N2CC3(CN(Cc4ccc(-n5c(-c6cccnc6N)nc6ccc(-c7ccccc7)nc65)cc4)C3)C2)cc1O.

What is the InChIKey of 5-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-ethenylphenol?

The InChIKey is RJXSMRKJRDVSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N7O/c1-2-26-12-15-29(19-33(26)45)43-23-37(24-43)21-42(22-37)20-25-10-13-28(14-11-25)44-35(30-9-6-18-39-34(30)38)41-32-17-16-31(40-36(32)44)27-7-4-3-5-8-27/h2-19,45H,1,20-24H2,(H2,38,39).

What are the key properties of 5-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-ethenylphenol?

5-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-ethenylphenol has a molecular weight of 591.72 g/mol, XLogP of 6.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-ethenylphenol is sourced from PubChem (CID 171103455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).