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

C33H40N8O3 — CID 118979456

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

2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979456) has the molecular formula C33H40N8O3 and a molecular weight of 596.74 g/mol. Its IUPAC name is 2-[1-(2,2-dimethylpropanoyl)piperidin-3-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-(2,2-dimethylpropanoyl)piperidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118979456
• Molecular Formula: C33H40N8O3
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.32
• IUPAC Name: 2-[1-(2,2-dimethylpropanoyl)piperidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CC(C)(C)C(=O)N1CCCC(Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C1
• InChI: InChI=1S/C33H40N8O3/c1-33(2,3)31(42)41-12-4-5-28(19-41)44-29-11-6-23(17-24(29)18-34)30-35-22-36-32(38-30)37-25-7-9-26(10-8-25)39-13-15-40(16-14-39)27-20-43-21-27/h6-11,17,22,27-28H,4-5,12-16,19-21H2,1-3H3,(H,35,36,37,38)
• InChIKey: VRVMTAWAXFXGLN-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 119.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(2,2-dimethylpropanoyl)piperidin-3-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-(2,2-dimethylpropanoyl)piperidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979456) is 2-[1-(2,2-dimethylpropanoyl)piperidin-3-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-(2,2-dimethylpropanoyl)piperidin-3-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-(2,2-dimethylpropanoyl)piperidin-3-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is CC(C)(C)C(=O)N1CCCC(Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C1.

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

The InChIKey is VRVMTAWAXFXGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O3/c1-33(2,3)31(42)41-12-4-5-28(19-41)44-29-11-6-23(17-24(29)18-34)30-35-22-36-32(38-30)37-25-7-9-26(10-8-25)39-13-15-40(16-14-39)27-20-43-21-27/h6-11,17,22,27-28H,4-5,12-16,19-21H2,1-3H3,(H,35,36,37,38).

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

2-[1-(2,2-dimethylpropanoyl)piperidin-3-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 596.74 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2,2-dimethylpropanoyl)piperidin-3-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 118979456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).