2-methoxy-3-[[2-methyl-3-oxo-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile

C25H26N8O2 — CID 134438947

About 2-methoxy-3-[[2-methyl-3-oxo-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile

2-methoxy-3-[[2-methyl-3-oxo-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile (PubChem CID 134438947) has the molecular formula C25H26N8O2 and a molecular weight of 470.54 g/mol. Its IUPAC name is 2-methoxy-3-[[2-methyl-3-oxo-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 2-methoxy-3-[[2-methyl-3-oxo-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile
• PubChem CID: 134438947
• Molecular Formula: C25H26N8O2
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.22
• IUPAC Name: 2-methoxy-3-[[2-methyl-3-oxo-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile
• SMILES: COc1c(C#N)cccc1Nc1cc(Nc2ccc(N3CCCCC3)cn2)nc2[nH]n(C)c(=O)c12
• InChI: InChI=1S/C25H26N8O2/c1-32-25(34)22-19(28-18-8-6-7-16(14-26)23(18)35-2)13-21(30-24(22)31-32)29-20-10-9-17(15-27-20)33-11-4-3-5-12-33/h6-10,13,15H,3-5,11-12H2,1-2H3,(H3,27,28,29,30,31)
• InChIKey: IBAXTYYZWBJAFZ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 123.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	4.01
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 2-methoxy-3-[[2-methyl-3-oxo-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile?

The IUPAC name of 2-methoxy-3-[[2-methyl-3-oxo-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile (CID 134438947) is 2-methoxy-3-[[2-methyl-3-oxo-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile.

What is the SMILES notation for 2-methoxy-3-[[2-methyl-3-oxo-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile?

The canonical SMILES for 2-methoxy-3-[[2-methyl-3-oxo-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile is COc1c(C#N)cccc1Nc1cc(Nc2ccc(N3CCCCC3)cn2)nc2[nH]n(C)c(=O)c12.

What is the InChIKey of 2-methoxy-3-[[2-methyl-3-oxo-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile?

The InChIKey is IBAXTYYZWBJAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2/c1-32-25(34)22-19(28-18-8-6-7-16(14-26)23(18)35-2)13-21(30-24(22)31-32)29-20-10-9-17(15-27-20)33-11-4-3-5-12-33/h6-10,13,15H,3-5,11-12H2,1-2H3,(H3,27,28,29,30,31).

What are the key properties of 2-methoxy-3-[[2-methyl-3-oxo-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile?

2-methoxy-3-[[2-methyl-3-oxo-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile has a molecular weight of 470.54 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-3-[[2-methyl-3-oxo-6-[(5-piperidin-1-yl-2-pyridinyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile is sourced from PubChem (CID 134438947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).