5-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carbonitrile

C25H25N9O2 — CID 172628829

About 5-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carbonitrile

5-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carbonitrile (PubChem CID 172628829) has the molecular formula C25H25N9O2 and a molecular weight of 483.54 g/mol. Its IUPAC name is 5-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carbonitrile
• PubChem CID: 172628829
• Molecular Formula: C25H25N9O2
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.21
• IUPAC Name: 5-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carbonitrile
• SMILES: C=CCn1c(=O)c2cnc(Nc3cncc(C#N)c3)nc2n1-c1cccc(OC2CCN(C)CC2)n1
• InChI: InChI=1S/C25H25N9O2/c1-3-9-33-24(35)20-16-28-25(29-18-12-17(13-26)14-27-15-18)31-23(20)34(33)21-5-4-6-22(30-21)36-19-7-10-32(2)11-8-19/h3-6,12,14-16,19H,1,7-11H2,2H3,(H,28,29,31)
• InChIKey: BBEFWMSLFHZYJC-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 126.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carbonitrile?

The IUPAC name of 5-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carbonitrile (CID 172628829) is 5-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carbonitrile is C=CCn1c(=O)c2cnc(Nc3cncc(C#N)c3)nc2n1-c1cccc(OC2CCN(C)CC2)n1.

What is the InChIKey of 5-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carbonitrile?

The InChIKey is BBEFWMSLFHZYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O2/c1-3-9-33-24(35)20-16-28-25(29-18-12-17(13-26)14-27-15-18)31-23(20)34(33)21-5-4-6-22(30-21)36-19-7-10-32(2)11-8-19/h3-6,12,14-16,19H,1,7-11H2,2H3,(H,28,29,31).

What are the key properties of 5-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carbonitrile?

5-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carbonitrile has a molecular weight of 483.54 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 172628829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).