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

C24H24FN7O3 — CID 134438553

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

6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-methoxypropan-2-yl)pyridine-2-carbonitrile (PubChem CID 134438553) has the molecular formula C24H24FN7O3 and a molecular weight of 477.50 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]-3-(2-methoxypropan-2-yl)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]-3-(2-methoxypropan-2-yl)pyridine-2-carbonitrile
• PubChem CID: 134438553
• Molecular Formula: C24H24FN7O3
• Molecular Weight: 477.50 g/mol
• Exact Mass: 477.19
• IUPAC Name: 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-methoxypropan-2-yl)pyridine-2-carbonitrile
• SMILES: COc1c(F)cccc1Nc1cc(Nc2ccc(C(C)(C)OC)c(C#N)n2)nc2[nH]n(C)c(=O)c12
• InChI: InChI=1S/C24H24FN7O3/c1-24(2,35-5)13-9-10-18(28-17(13)12-26)29-19-11-16(20-22(30-19)31-32(3)23(20)33)27-15-8-6-7-14(25)21(15)34-4/h6-11H,1-5H3,(H3,27,28,29,30,31)
• InChIKey: SLZKIKNSUPCHAY-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 129.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.50
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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]-3-(2-methoxypropan-2-yl)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]-3-(2-methoxypropan-2-yl)pyridine-2-carbonitrile (CID 134438553) is 6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-methoxypropan-2-yl)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]-3-(2-methoxypropan-2-yl)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]-3-(2-methoxypropan-2-yl)pyridine-2-carbonitrile is COc1c(F)cccc1Nc1cc(Nc2ccc(C(C)(C)OC)c(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]-3-(2-methoxypropan-2-yl)pyridine-2-carbonitrile?

The InChIKey is SLZKIKNSUPCHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O3/c1-24(2,35-5)13-9-10-18(28-17(13)12-26)29-19-11-16(20-22(30-19)31-32(3)23(20)33)27-15-8-6-7-14(25)21(15)34-4/h6-11H,1-5H3,(H3,27,28,29,30,31).

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]-3-(2-methoxypropan-2-yl)pyridine-2-carbonitrile?

6-[[4-(3-fluoro-2-methoxyanilino)-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-(2-methoxypropan-2-yl)pyridine-2-carbonitrile has a molecular weight of 477.50 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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]-3-(2-methoxypropan-2-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 134438553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).