2-[(2S,4S)-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C32H38N8O4 — CID 118979873

About 2-[(2S,4S)-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(2S,4S)-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979873) has the molecular formula C32H38N8O4 and a molecular weight of 598.71 g/mol. Its IUPAC name is 2-[(2S,4S)-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-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-[(2S,4S)-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118979873
• Molecular Formula: C32H38N8O4
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.30
• IUPAC Name: 2-[(2S,4S)-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C[C@@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C[C@@H]1C
• InChI: InChI=1S/C32H38N8O4/c1-21-15-28(9-10-40(21)31(42)22(2)41)44-29-8-3-23(16-24(29)17-33)30-34-20-35-32(37-30)36-25-4-6-26(7-5-25)38-11-13-39(14-12-38)27-18-43-19-27/h3-8,16,20-22,27-28,41H,9-15,18-19H2,1-2H3,(H,34,35,36,37)/t21-,22+,28-/m0/s1
• InChIKey: WXHYZVLRPXCVBN-TYPXCFOJSA-N
• XLogP: 2.81
• 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	2.81
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-[(2S,4S)-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-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-[(2S,4S)-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979873) is 2-[(2S,4S)-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-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-[(2S,4S)-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-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-[(2S,4S)-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is C[C@@H](O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)C[C@@H]1C.

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

The InChIKey is WXHYZVLRPXCVBN-TYPXCFOJSA-N. The full InChI is InChI=1S/C32H38N8O4/c1-21-15-28(9-10-40(21)31(42)22(2)41)44-29-8-3-23(16-24(29)17-33)30-34-20-35-32(37-30)36-25-4-6-26(7-5-25)38-11-13-39(14-12-38)27-18-43-19-27/h3-8,16,20-22,27-28,41H,9-15,18-19H2,1-2H3,(H,34,35,36,37)/t21-,22+,28-/m0/s1.

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

2-[(2S,4S)-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-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 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-1-[(2R)-2-hydroxypropanoyl]-2-methylpiperidin-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 118979873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).