2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C32H38N8O4 — CID 118980112

About 2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118980112) has the molecular formula C32H38N8O4 and a molecular weight of 598.71 g/mol. Its IUPAC name is 2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118980112
• Molecular Formula: C32H38N8O4
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.30
• IUPAC Name: 2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CC(C)(O)C(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CC1
• InChI: InChI=1S/C32H38N8O4/c1-32(2,42)30(41)40-11-9-27(10-12-40)44-28-8-3-22(17-23(28)18-33)29-34-21-35-31(37-29)36-24-4-6-25(7-5-24)38-13-15-39(16-14-38)26-19-43-20-26/h3-8,17,21,26-27,42H,9-16,19-20H2,1-2H3,(H,34,35,36,37)
• InChIKey: MXSKANBBVMHWBN-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 139.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118980112) is 2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is CC(C)(O)C(=O)N1CCC(Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)CC1.

What is the InChIKey of 2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is MXSKANBBVMHWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O4/c1-32(2,42)30(41)40-11-9-27(10-12-40)44-28-8-3-22(17-23(28)18-33)29-34-21-35-31(37-29)36-24-4-6-25(7-5-24)38-13-15-39(16-14-38)26-19-43-20-26/h3-8,17,21,26-27,42H,9-16,19-20H2,1-2H3,(H,34,35,36,37).

What are the key properties of 2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 598.71 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118980112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).