2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C30H34N8O2 — CID 118979780

About 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979780) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118979780
• Molecular Formula: C30H34N8O2
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.28
• IUPAC Name: 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-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)ccc1N1CC2(CCOCC2)C1
• InChI: InChI=1S/C30H34N8O2/c31-16-23-15-22(1-6-27(23)38-19-30(20-38)7-13-39-14-8-30)28-32-21-33-29(35-28)34-24-2-4-25(5-3-24)36-9-11-37(12-10-36)26-17-40-18-26/h1-6,15,21,26H,7-14,17-20H2,(H,32,33,34,35)
• InChIKey: OKJFJQVTIVWYIY-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 102.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	3.29
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-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979780) is 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-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-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-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)ccc1N1CC2(CCOCC2)C1.

What is the InChIKey of 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is OKJFJQVTIVWYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2/c31-16-23-15-22(1-6-27(23)38-19-30(20-38)7-13-39-14-8-30)28-32-21-33-29(35-28)34-24-2-4-25(5-3-24)36-9-11-37(12-10-36)26-17-40-18-26/h1-6,15,21,26H,7-14,17-20H2,(H,32,33,34,35).

What are the key properties of 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 538.66 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118979780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).