5-[(2,6-difluoro-3,5-dimethoxyanilino)methyl]-1-methylphosphanyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-b]pyridin-4-amine

C20H22F2N7O2P — CID 126763293

About 5-[(2,6-difluoro-3,5-dimethoxyanilino)methyl]-1-methylphosphanyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-b]pyridin-4-amine

5-[(2,6-difluoro-3,5-dimethoxyanilino)methyl]-1-methylphosphanyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-b]pyridin-4-amine (PubChem CID 126763293) has the molecular formula C20H22F2N7O2P and a molecular weight of 461.41 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3,5-dimethoxyanilino)methyl]-1-methylphosphanyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

• Compound Name: 5-[(2,6-difluoro-3,5-dimethoxyanilino)methyl]-1-methylphosphanyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-b]pyridin-4-amine
• PubChem CID: 126763293
• Molecular Formula: C20H22F2N7O2P
• Molecular Weight: 461.41 g/mol
• Exact Mass: 461.15
• IUPAC Name: 5-[(2,6-difluoro-3,5-dimethoxyanilino)methyl]-1-methylphosphanyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-b]pyridin-4-amine
• SMILES: COc1cc(OC)c(F)c(NCc2cnc3c(cnn3PC)c2Nc2cnn(C)c2)c1F
• InChI: InChI=1S/C20H22F2N7O2P/c1-28-10-12(8-25-28)27-18-11(7-24-20-13(18)9-26-29(20)32-4)6-23-19-16(21)14(30-2)5-15(31-3)17(19)22/h5,7-10,23,32H,6H2,1-4H3,(H,24,27)
• InChIKey: LIWXQIMAQZXFCT-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 91.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.41
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyanilino)methyl]-1-methylphosphanyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-b]pyridin-4-amine?

The IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyanilino)methyl]-1-methylphosphanyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-b]pyridin-4-amine (CID 126763293) is 5-[(2,6-difluoro-3,5-dimethoxyanilino)methyl]-1-methylphosphanyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-b]pyridin-4-amine.

What is the SMILES notation for 5-[(2,6-difluoro-3,5-dimethoxyanilino)methyl]-1-methylphosphanyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-b]pyridin-4-amine?

The canonical SMILES for 5-[(2,6-difluoro-3,5-dimethoxyanilino)methyl]-1-methylphosphanyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-b]pyridin-4-amine is COc1cc(OC)c(F)c(NCc2cnc3c(cnn3PC)c2Nc2cnn(C)c2)c1F.

What is the InChIKey of 5-[(2,6-difluoro-3,5-dimethoxyanilino)methyl]-1-methylphosphanyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-b]pyridin-4-amine?

The InChIKey is LIWXQIMAQZXFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N7O2P/c1-28-10-12(8-25-28)27-18-11(7-24-20-13(18)9-26-29(20)32-4)6-23-19-16(21)14(30-2)5-15(31-3)17(19)22/h5,7-10,23,32H,6H2,1-4H3,(H,24,27).

What are the key properties of 5-[(2,6-difluoro-3,5-dimethoxyanilino)methyl]-1-methylphosphanyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-b]pyridin-4-amine?

5-[(2,6-difluoro-3,5-dimethoxyanilino)methyl]-1-methylphosphanyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 461.41 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-difluoro-3,5-dimethoxyanilino)methyl]-1-methylphosphanyl-N-(1-methylpyrazol-4-yl)pyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 126763293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).