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

C33H40N8O4 — CID 163560769

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

2-[(3R,4S)-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 163560769) has the molecular formula C33H40N8O4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 163560769
• Molecular Formula: C33H40N8O4
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.32
• IUPAC Name: 2-[(3R,4S)-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-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)[C@@H](C)C5)cc4)n3)cc2C#N)[C@H](C)C1
• InChI: InChI=1S/C33H40N8O4/c1-21-16-40(32(43)23(3)42)11-10-29(21)45-30-9-4-24(14-25(30)15-34)31-35-20-36-33(38-31)37-26-5-7-27(8-6-26)39-12-13-41(22(2)17-39)28-18-44-19-28/h4-9,14,20-23,28-29,42H,10-13,16-19H2,1-3H3,(H,35,36,37,38)/t21-,22+,23+,29+/m1/s1
• InChIKey: FRAOWASYCGNIES-NXRFZHLESA-N
• XLogP: 3.06
• TPSA: 139.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	3.06
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-[(3R,4S)-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(3R,4S)-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 163560769) is 2-[(3R,4S)-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 2-[(3R,4S)-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-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)[C@@H](C)C5)cc4)n3)cc2C#N)[C@H](C)C1.

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

The InChIKey is FRAOWASYCGNIES-NXRFZHLESA-N. The full InChI is InChI=1S/C33H40N8O4/c1-21-16-40(32(43)23(3)42)11-10-29(21)45-30-9-4-24(14-25(30)15-34)31-35-20-36-33(38-31)37-26-5-7-27(8-6-26)39-12-13-41(22(2)17-39)28-18-44-19-28/h4-9,14,20-23,28-29,42H,10-13,16-19H2,1-3H3,(H,35,36,37,38)/t21-,22+,23+,29+/m1/s1.

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

2-[(3R,4S)-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 612.74 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-1-[(2S)-2-hydroxypropanoyl]-3-methylpiperidin-4-yl]oxy-5-[4-[4-[(3S)-3-methyl-4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 163560769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).