6-[[4-(3-cyano-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile

C21H22N8O2 — CID 146047288

About 6-[[4-(3-cyano-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile

6-[[4-(3-cyano-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile (PubChem CID 146047288) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is 6-[[4-(3-cyano-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-(3-cyano-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile
• PubChem CID: 146047288
• Molecular Formula: C21H22N8O2
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.19
• IUPAC Name: 6-[[4-(3-cyano-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile
• SMILES: COc1c(C#N)cccc1NC1CC(Nc2ccc(C#N)cn2)NC2NN(C)C(=O)C12
• InChI: InChI=1S/C21H22N8O2/c1-29-21(30)18-15(25-14-5-3-4-13(10-23)19(14)31-2)8-17(27-20(18)28-29)26-16-7-6-12(9-22)11-24-16/h3-7,11,15,17-18,20,25,27-28H,8H2,1-2H3,(H,24,26)
• InChIKey: YKVRURROGQZUGK-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 138.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-cyano-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile?

The IUPAC name of 6-[[4-(3-cyano-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile (CID 146047288) is 6-[[4-(3-cyano-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[[4-(3-cyano-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile?

The canonical SMILES for 6-[[4-(3-cyano-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile is COc1c(C#N)cccc1NC1CC(Nc2ccc(C#N)cn2)NC2NN(C)C(=O)C12.

What is the InChIKey of 6-[[4-(3-cyano-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile?

The InChIKey is YKVRURROGQZUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-29-21(30)18-15(25-14-5-3-4-13(10-23)19(14)31-2)8-17(27-20(18)28-29)26-16-7-6-12(9-22)11-24-16/h3-7,11,15,17-18,20,25,27-28H,8H2,1-2H3,(H,24,26).

What are the key properties of 6-[[4-(3-cyano-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile?

6-[[4-(3-cyano-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile has a molecular weight of 418.46 g/mol, XLogP of 0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(3-cyano-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 146047288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).