2-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]hexanamide

C31H31N7O2 — CID 123696664

About 2-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]hexanamide

2-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]hexanamide (PubChem CID 123696664) has the molecular formula C31H31N7O2 and a molecular weight of 533.64 g/mol. Its IUPAC name is 2-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]hexanamide.

Molecular Properties

• Compound Name: 2-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]hexanamide
• PubChem CID: 123696664
• Molecular Formula: C31H31N7O2
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.25
• IUPAC Name: 2-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]hexanamide
• SMILES: CCCCC(C(N)=O)c1ccc(-n2c(-c3cccnc3N)nc3ccc(-c4cccc(NC(C)=O)c4)nc32)cc1
• InChI: InChI=1S/C31H31N7O2/c1-3-4-9-24(29(33)40)20-11-13-23(14-12-20)38-30(25-10-6-17-34-28(25)32)37-27-16-15-26(36-31(27)38)21-7-5-8-22(18-21)35-19(2)39/h5-8,10-18,24H,3-4,9H2,1-2H3,(H2,32,34)(H2,33,40)(H,35,39)
• InChIKey: LVLJIWOWHZFHHE-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 141.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]hexanamide?

The IUPAC name of 2-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]hexanamide (CID 123696664) is 2-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]hexanamide.

What is the SMILES notation for 2-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]hexanamide?

The canonical SMILES for 2-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]hexanamide is CCCCC(C(N)=O)c1ccc(-n2c(-c3cccnc3N)nc3ccc(-c4cccc(NC(C)=O)c4)nc32)cc1.

What is the InChIKey of 2-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]hexanamide?

The InChIKey is LVLJIWOWHZFHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O2/c1-3-4-9-24(29(33)40)20-11-13-23(14-12-20)38-30(25-10-6-17-34-28(25)32)37-27-16-15-26(36-31(27)38)21-7-5-8-22(18-21)35-19(2)39/h5-8,10-18,24H,3-4,9H2,1-2H3,(H2,32,34)(H2,33,40)(H,35,39).

What are the key properties of 2-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]hexanamide?

2-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]hexanamide has a molecular weight of 533.64 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]hexanamide is sourced from PubChem (CID 123696664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).