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

C27H28N8O2 — CID 172628836

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

2-methyl-4-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile (PubChem CID 172628836) has the molecular formula C27H28N8O2 and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-methyl-4-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 2-methyl-4-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile
• PubChem CID: 172628836
• Molecular Formula: C27H28N8O2
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.23
• IUPAC Name: 2-methyl-4-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(C#N)c(C)c3)nc2n1-c1cccc(OC2CCN(C)CC2)n1
• InChI: InChI=1S/C27H28N8O2/c1-4-12-34-26(36)22-17-29-27(30-20-9-8-19(16-28)18(2)15-20)32-25(22)35(34)23-6-5-7-24(31-23)37-21-10-13-33(3)14-11-21/h4-9,15,17,21H,1,10-14H2,2-3H3,(H,29,30,32)
• InChIKey: AORZQDVROHBGMK-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 113.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methyl-4-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile (CID 172628836) is 2-methyl-4-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile.

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

The canonical SMILES for 2-methyl-4-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile is C=CCn1c(=O)c2cnc(Nc3ccc(C#N)c(C)c3)nc2n1-c1cccc(OC2CCN(C)CC2)n1.

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

The InChIKey is AORZQDVROHBGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O2/c1-4-12-34-26(36)22-17-29-27(30-20-9-8-19(16-28)18(2)15-20)32-25(22)35(34)23-6-5-7-24(31-23)37-21-10-13-33(3)14-11-21/h4-9,15,17,21H,1,10-14H2,2-3H3,(H,29,30,32).

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

2-methyl-4-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile has a molecular weight of 496.58 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[[1-[6-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]benzonitrile is sourced from PubChem (CID 172628836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).