2-[(3-fluorooxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C27H28FN7O3 — CID 118980242

About 2-[(3-fluorooxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3-fluorooxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118980242) has the molecular formula C27H28FN7O3 and a molecular weight of 517.57 g/mol. Its IUPAC name is 2-[(3-fluorooxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3-fluorooxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118980242
• Molecular Formula: C27H28FN7O3
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.22
• IUPAC Name: 2-[(3-fluorooxetan-3-yl)methoxy]-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)ccc1OCC1(F)COC1
• InChI: InChI=1S/C27H28FN7O3/c28-27(15-37-16-27)17-38-24-6-1-19(11-20(24)12-29)25-30-18-31-26(33-25)32-21-2-4-22(5-3-21)34-7-9-35(10-8-34)23-13-36-14-23/h1-6,11,18,23H,7-10,13-17H2,(H,30,31,32,33)
• InChIKey: BNYOMOHLQOUMQI-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 108.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	2.79
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-[(3-fluorooxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(3-fluorooxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118980242) is 2-[(3-fluorooxetan-3-yl)methoxy]-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-fluorooxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[(3-fluorooxetan-3-yl)methoxy]-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)ccc1OCC1(F)COC1.

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

The InChIKey is BNYOMOHLQOUMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O3/c28-27(15-37-16-27)17-38-24-6-1-19(11-20(24)12-29)25-30-18-31-26(33-25)32-21-2-4-22(5-3-21)34-7-9-35(10-8-34)23-13-36-14-23/h1-6,11,18,23H,7-10,13-17H2,(H,30,31,32,33).

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

2-[(3-fluorooxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 517.57 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-fluorooxetan-3-yl)methoxy]-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 118980242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).