1-[3-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-2-one

C28H23ClN6O — CID 171599241

About 1-[3-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-2-one

1-[3-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-2-one (PubChem CID 171599241) has the molecular formula C28H23ClN6O and a molecular weight of 494.99 g/mol. Its IUPAC name is 1-[3-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-2-one
• PubChem CID: 171599241
• Molecular Formula: C28H23ClN6O
• Molecular Weight: 494.99 g/mol
• Exact Mass: 494.16
• IUPAC Name: 1-[3-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-2-one
• SMILES: Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCCC4=O)c3)nc2n1-c1ccc(CCl)cc1
• InChI: InChI=1S/C28H23ClN6O/c29-17-18-8-10-20(11-9-18)35-27(22-6-2-14-31-26(22)30)33-24-13-12-23(32-28(24)35)19-4-1-5-21(16-19)34-15-3-7-25(34)36/h1-2,4-6,8-14,16H,3,7,15,17H2,(H2,30,31)
• InChIKey: IMILGZWTUCUZPV-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.99
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-2-one (CID 171599241) is 1-[3-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-2-one is Nc1ncccc1-c1nc2ccc(-c3cccc(N4CCCC4=O)c3)nc2n1-c1ccc(CCl)cc1.

What is the InChIKey of 1-[3-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-2-one?

The InChIKey is IMILGZWTUCUZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O/c29-17-18-8-10-20(11-9-18)35-27(22-6-2-14-31-26(22)30)33-24-13-12-23(32-28(24)35)19-4-1-5-21(16-19)34-15-3-7-25(34)36/h1-2,4-6,8-14,16H,3,7,15,17H2,(H2,30,31).

What are the key properties of 1-[3-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-2-one?

1-[3-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-2-one has a molecular weight of 494.99 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 171599241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).