5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-(6-oxopiperidin-3-yl)oxybenzonitrile

C29H32N8O4 — CID 118980322

About 5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-(6-oxopiperidin-3-yl)oxybenzonitrile

5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-(6-oxopiperidin-3-yl)oxybenzonitrile (PubChem CID 118980322) has the molecular formula C29H32N8O4 and a molecular weight of 556.63 g/mol. Its IUPAC name is 5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-(6-oxopiperidin-3-yl)oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-(6-oxopiperidin-3-yl)oxybenzonitrile
• PubChem CID: 118980322
• Molecular Formula: C29H32N8O4
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.25
• IUPAC Name: 5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-(6-oxopiperidin-3-yl)oxybenzonitrile
• SMILES: COc1cc(Nc2ncnc(-c3ccc(OC4CCC(=O)NC4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C29H32N8O4/c1-39-26-13-21(3-5-24(26)37-10-8-36(9-11-37)22-16-40-17-22)34-29-33-18-32-28(35-29)19-2-6-25(20(12-19)14-30)41-23-4-7-27(38)31-15-23/h2-3,5-6,12-13,18,22-23H,4,7-11,15-17H2,1H3,(H,31,38)(H,32,33,34,35)
• InChIKey: PDFMRDDQEWFBFY-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 137.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	2.34
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 5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-(6-oxopiperidin-3-yl)oxybenzonitrile?

The IUPAC name of 5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-(6-oxopiperidin-3-yl)oxybenzonitrile (CID 118980322) is 5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-(6-oxopiperidin-3-yl)oxybenzonitrile.

What is the SMILES notation for 5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-(6-oxopiperidin-3-yl)oxybenzonitrile?

The canonical SMILES for 5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-(6-oxopiperidin-3-yl)oxybenzonitrile is COc1cc(Nc2ncnc(-c3ccc(OC4CCC(=O)NC4)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.

What is the InChIKey of 5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-(6-oxopiperidin-3-yl)oxybenzonitrile?

The InChIKey is PDFMRDDQEWFBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O4/c1-39-26-13-21(3-5-24(26)37-10-8-36(9-11-37)22-16-40-17-22)34-29-33-18-32-28(35-29)19-2-6-25(20(12-19)14-30)41-23-4-7-27(38)31-15-23/h2-3,5-6,12-13,18,22-23H,4,7-11,15-17H2,1H3,(H,31,38)(H,32,33,34,35).

What are the key properties of 5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-(6-oxopiperidin-3-yl)oxybenzonitrile?

5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-(6-oxopiperidin-3-yl)oxybenzonitrile has a molecular weight of 556.63 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]-2-(6-oxopiperidin-3-yl)oxybenzonitrile is sourced from PubChem (CID 118980322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).