4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile

C24H20FIN6O2 — CID 166825587

About 4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile

4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile (PubChem CID 166825587) has the molecular formula C24H20FIN6O2 and a molecular weight of 570.37 g/mol. Its IUPAC name is 4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile
• PubChem CID: 166825587
• Molecular Formula: C24H20FIN6O2
• Molecular Weight: 570.37 g/mol
• Exact Mass: 570.07
• IUPAC Name: 4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile
• SMILES: CC1(C)COc2nc3c(NCCc4ccc(O)c(-c5cc(C#N)ccc5F)c4)nc(I)nc3n21
• InChI: InChI=1S/C24H20FIN6O2/c1-24(2)12-34-23-29-19-20(30-22(26)31-21(19)32(23)24)28-8-7-13-4-6-18(33)16(9-13)15-10-14(11-27)3-5-17(15)25/h3-6,9-10,33H,7-8,12H2,1-2H3,(H,28,30,31)
• InChIKey: YOXLQQGFJLBGCD-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 108.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.37
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile?

The IUPAC name of 4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile (CID 166825587) is 4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile.

What is the SMILES notation for 4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile?

The canonical SMILES for 4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile is CC1(C)COc2nc3c(NCCc4ccc(O)c(-c5cc(C#N)ccc5F)c4)nc(I)nc3n21.

What is the InChIKey of 4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile?

The InChIKey is YOXLQQGFJLBGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FIN6O2/c1-24(2)12-34-23-29-19-20(30-22(26)31-21(19)32(23)24)28-8-7-13-4-6-18(33)16(9-13)15-10-14(11-27)3-5-17(15)25/h3-6,9-10,33H,7-8,12H2,1-2H3,(H,28,30,31).

What are the key properties of 4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile?

4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile has a molecular weight of 570.37 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]benzonitrile is sourced from PubChem (CID 166825587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).