6-[[3-iodophosphanyl-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-2-methylimidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

C24H21IN9OP — CID 142334182

About 6-[[3-iodophosphanyl-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-2-methylimidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile

6-[[3-iodophosphanyl-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-2-methylimidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (PubChem CID 142334182) has the molecular formula C24H21IN9OP and a molecular weight of 609.37 g/mol. Its IUPAC name is 6-[[3-iodophosphanyl-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-2-methylimidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[3-iodophosphanyl-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-2-methylimidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• PubChem CID: 142334182
• Molecular Formula: C24H21IN9OP
• Molecular Weight: 609.37 g/mol
• Exact Mass: 609.07
• IUPAC Name: 6-[[3-iodophosphanyl-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-2-methylimidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
• SMILES: COc1cc(-c2cncn2C)ccc1Nc1cc(Nc2cccc(C#N)n2)nc2c1nc(C)n2PI
• InChI: InChI=1S/C24H21IN9OP/c1-14-28-23-18(30-17-8-7-15(9-20(17)35-3)19-12-27-13-33(19)2)10-22(32-24(23)34(14)36-25)31-21-6-4-5-16(11-26)29-21/h4-10,12-13,36H,1-3H3,(H2,29,30,31,32)
• InChIKey: GISLYYPSNDEEOR-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 118.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.37
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-iodophosphanyl-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-2-methylimidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The IUPAC name of 6-[[3-iodophosphanyl-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-2-methylimidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile (CID 142334182) is 6-[[3-iodophosphanyl-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-2-methylimidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile.

What is the SMILES notation for 6-[[3-iodophosphanyl-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-2-methylimidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The canonical SMILES for 6-[[3-iodophosphanyl-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-2-methylimidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is COc1cc(-c2cncn2C)ccc1Nc1cc(Nc2cccc(C#N)n2)nc2c1nc(C)n2PI.

What is the InChIKey of 6-[[3-iodophosphanyl-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-2-methylimidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

The InChIKey is GISLYYPSNDEEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21IN9OP/c1-14-28-23-18(30-17-8-7-15(9-20(17)35-3)19-12-27-13-33(19)2)10-22(32-24(23)34(14)36-25)31-21-6-4-5-16(11-26)29-21/h4-10,12-13,36H,1-3H3,(H2,29,30,31,32).

What are the key properties of 6-[[3-iodophosphanyl-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-2-methylimidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile?

6-[[3-iodophosphanyl-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-2-methylimidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile has a molecular weight of 609.37 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-iodophosphanyl-7-[2-methoxy-4-(3-methylimidazol-4-yl)anilino]-2-methylimidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 142334182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).