6-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2-carbonitrile;ethane

C26H22ClN7 — CID 171495399

About 6-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2-carbonitrile;ethane

6-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2-carbonitrile;ethane (PubChem CID 171495399) has the molecular formula C26H22ClN7 and a molecular weight of 467.96 g/mol. Its IUPAC name is 6-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2-carbonitrile;ethane.

Molecular Properties

• Compound Name: 6-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2-carbonitrile;ethane
• PubChem CID: 171495399
• Molecular Formula: C26H22ClN7
• Molecular Weight: 467.96 g/mol
• Exact Mass: 467.16
• IUPAC Name: 6-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2-carbonitrile;ethane
• SMILES: CC.N#Cc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CCl)cc4)c3n2)n1
• InChI: InChI=1S/C24H16ClN7.C2H6/c25-13-15-6-8-17(9-7-15)32-23(18-4-2-12-28-22(18)27)31-21-11-10-20(30-24(21)32)19-5-1-3-16(14-26)29-19;1-2/h1-12H,13H2,(H2,27,28);1-2H3
• InChIKey: GUKFJTJKCXOXMS-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 106.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.96
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2-carbonitrile;ethane?

The IUPAC name of 6-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2-carbonitrile;ethane (CID 171495399) is 6-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2-carbonitrile;ethane.

What is the SMILES notation for 6-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2-carbonitrile;ethane?

The canonical SMILES for 6-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2-carbonitrile;ethane is CC.N#Cc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CCl)cc4)c3n2)n1.

What is the InChIKey of 6-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2-carbonitrile;ethane?

The InChIKey is GUKFJTJKCXOXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN7.C2H6/c25-13-15-6-8-17(9-7-15)32-23(18-4-2-12-28-22(18)27)31-21-11-10-20(30-24(21)32)19-5-1-3-16(14-26)29-19;1-2/h1-12H,13H2,(H2,27,28);1-2H3.

What are the key properties of 6-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2-carbonitrile;ethane?

6-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2-carbonitrile;ethane has a molecular weight of 467.96 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2-amino-3-pyridinyl)-3-[4-(chloromethyl)phenyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2-carbonitrile;ethane is sourced from PubChem (CID 171495399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).