2-[[3-[2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane

C28H32ClF3N8OSi — CID 171781727

About 2-[[3-[2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-[2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 171781727) has the molecular formula C28H32ClF3N8OSi and a molecular weight of 617.15 g/mol. Its IUPAC name is 2-[[3-[2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[[3-[2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
• PubChem CID: 171781727
• Molecular Formula: C28H32ClF3N8OSi
• Molecular Weight: 617.15 g/mol
• Exact Mass: 616.21
• IUPAC Name: 2-[[3-[2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
• SMILES: CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(-c3ccn(COCC[Si](C)(C)C)n3)nc3cnc(Cl)nc32)cc1
• InChI: InChI=1S/C28H32ClF3N8OSi/c1-18(2)39-16-23(28(30,31)32)35-24(39)20-8-6-19(7-9-20)15-40-25(34-22-14-33-27(29)36-26(22)40)21-10-11-38(37-21)17-41-12-13-42(3,4)5/h6-11,14,16,18H,12-13,15,17H2,1-5H3
• InChIKey: FIQSFBAWYBKEJA-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 88.47 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.15
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The IUPAC name of 2-[[3-[2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 171781727) is 2-[[3-[2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane.

What is the SMILES notation for 2-[[3-[2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The canonical SMILES for 2-[[3-[2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane is CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(-c3ccn(COCC[Si](C)(C)C)n3)nc3cnc(Cl)nc32)cc1.

What is the InChIKey of 2-[[3-[2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?

The InChIKey is FIQSFBAWYBKEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N8OSi/c1-18(2)39-16-23(28(30,31)32)35-24(39)20-8-6-19(7-9-20)15-40-25(34-22-14-33-27(29)36-26(22)40)21-10-11-38(37-21)17-41-12-13-42(3,4)5/h6-11,14,16,18H,12-13,15,17H2,1-5H3.

What are the key properties of 2-[[3-[2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane?

2-[[3-[2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 617.15 g/mol, XLogP of 7.17, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-chloro-9-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-yl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 171781727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).