2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;6-(4-methylphenyl)-4-(4-phenoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine

C50H37ClN6O2 — CID 162072281

About 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;6-(4-methylphenyl)-4-(4-phenoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine

2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;6-(4-methylphenyl)-4-(4-phenoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 162072281) has the molecular formula C50H37ClN6O2 and a molecular weight of 789.34 g/mol. Its IUPAC name is 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;6-(4-methylphenyl)-4-(4-phenoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

• Compound Name: 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;6-(4-methylphenyl)-4-(4-phenoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine
• PubChem CID: 162072281
• Molecular Formula: C50H37ClN6O2
• Molecular Weight: 789.34 g/mol
• Exact Mass: 788.27
• IUPAC Name: 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;6-(4-methylphenyl)-4-(4-phenoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine
• SMILES: Cc1ccc(-c2cc(-c3ccc(Oc4ccccc4)cc3)c(C#N)c(Cl)n2)cc1.Cc1ccc(-c2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)[nH]nc3n2)cc1
• InChI: InChI=1S/C25H17ClN2O.C25H20N4O/c1-17-7-9-19(10-8-17)24-15-22(23(16-27)25(26)28-24)18-11-13-21(14-12-18)29-20-5-3-2-4-6-20;1-16-7-9-18(10-8-16)22-15-21(23-24(26)28-29-25(23)27-22)17-11-13-20(14-12-17)30-19-5-3-2-4-6-19/h2-15H,1H3;2-15H,1H3,(H3,26,27,28,29)
• InChIKey: ZBGCBLDMXIAKEJ-UHFFFAOYSA-N
• XLogP: 13.02
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.34
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;6-(4-methylphenyl)-4-(4-phenoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine?

The IUPAC name of 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;6-(4-methylphenyl)-4-(4-phenoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine (CID 162072281) is 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;6-(4-methylphenyl)-4-(4-phenoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine.

What is the SMILES notation for 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;6-(4-methylphenyl)-4-(4-phenoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine?

The canonical SMILES for 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;6-(4-methylphenyl)-4-(4-phenoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine is Cc1ccc(-c2cc(-c3ccc(Oc4ccccc4)cc3)c(C#N)c(Cl)n2)cc1.Cc1ccc(-c2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)[nH]nc3n2)cc1.

What is the InChIKey of 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;6-(4-methylphenyl)-4-(4-phenoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine?

The InChIKey is ZBGCBLDMXIAKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O.C25H20N4O/c1-17-7-9-19(10-8-17)24-15-22(23(16-27)25(26)28-24)18-11-13-21(14-12-18)29-20-5-3-2-4-6-20;1-16-7-9-18(10-8-16)22-15-21(23-24(26)28-29-25(23)27-22)17-11-13-20(14-12-17)30-19-5-3-2-4-6-19/h2-15H,1H3;2-15H,1H3,(H3,26,27,28,29).

What are the key properties of 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;6-(4-methylphenyl)-4-(4-phenoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine?

2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;6-(4-methylphenyl)-4-(4-phenoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 789.34 g/mol, XLogP of 13.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-(4-methylphenyl)-4-(4-phenoxyphenyl)pyridine-3-carbonitrile;6-(4-methylphenyl)-4-(4-phenoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 162072281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).