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

C29H31FN8O3 — CID 139353907

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

2-(3-fluoro-1-formylpiperidin-4-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 139353907) has the molecular formula C29H31FN8O3 and a molecular weight of 558.62 g/mol. Its IUPAC name is 2-(3-fluoro-1-formylpiperidin-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-(3-fluoro-1-formylpiperidin-4-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 139353907
• Molecular Formula: C29H31FN8O3
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.25
• IUPAC Name: 2-(3-fluoro-1-formylpiperidin-4-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C=O)CC1F
• InChI: InChI=1S/C29H31FN8O3/c30-25-15-36(19-39)8-7-27(25)41-26-6-1-20(13-21(26)14-31)28-32-18-33-29(35-28)34-22-2-4-23(5-3-22)37-9-11-38(12-10-37)24-16-40-17-24/h1-6,13,18-19,24-25,27H,7-12,15-17H2,(H,32,33,34,35)
• InChIKey: STDHGNMXDNMGFG-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 119.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	2.62
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'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-1-formylpiperidin-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-(3-fluoro-1-formylpiperidin-4-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 139353907) is 2-(3-fluoro-1-formylpiperidin-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-(3-fluoro-1-formylpiperidin-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-(3-fluoro-1-formylpiperidin-4-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCN(C=O)CC1F.

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

The InChIKey is STDHGNMXDNMGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O3/c30-25-15-36(19-39)8-7-27(25)41-26-6-1-20(13-21(26)14-31)28-32-18-33-29(35-28)34-22-2-4-23(5-3-22)37-9-11-38(12-10-37)24-16-40-17-24/h1-6,13,18-19,24-25,27H,7-12,15-17H2,(H,32,33,34,35).

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

2-(3-fluoro-1-formylpiperidin-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 558.62 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-1-formylpiperidin-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 139353907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).