6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile

C20H16FN7O2 — CID 134438519

About 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile

6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (PubChem CID 134438519) has the molecular formula C20H16FN7O2 and a molecular weight of 405.39 g/mol. Its IUPAC name is 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
• PubChem CID: 134438519
• Molecular Formula: C20H16FN7O2
• Molecular Weight: 405.39 g/mol
• Exact Mass: 405.13
• IUPAC Name: 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
• SMILES: COc1c(F)cccc1Nc1cc(Nc2cccc(C#N)n2)nc2[nH]n(C)c(=O)c12
• InChI: InChI=1S/C20H16FN7O2/c1-28-20(29)17-14(24-13-7-4-6-12(21)18(13)30-2)9-16(26-19(17)27-28)25-15-8-3-5-11(10-22)23-15/h3-9H,1-2H3,(H3,23,24,25,26,27)
• InChIKey: GWPQHIRUCNUVPT-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 120.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.39
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?

The IUPAC name of 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (CID 134438519) is 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile.

What is the SMILES notation for 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?

The canonical SMILES for 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile is COc1c(F)cccc1Nc1cc(Nc2cccc(C#N)n2)nc2[nH]n(C)c(=O)c12.

What is the InChIKey of 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?

The InChIKey is GWPQHIRUCNUVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN7O2/c1-28-20(29)17-14(24-13-7-4-6-12(21)18(13)30-2)9-16(26-19(17)27-28)25-15-8-3-5-11(10-22)23-15/h3-9H,1-2H3,(H3,23,24,25,26,27).

What are the key properties of 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?

6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile has a molecular weight of 405.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 134438519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).