1,2,2-trifluoro-2-[2-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]phenyl]ethanol

C26H21F6N7O — CID 175510665

About 1,2,2-trifluoro-2-[2-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]phenyl]ethanol

1,2,2-trifluoro-2-[2-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]phenyl]ethanol (PubChem CID 175510665) has the molecular formula C26H21F6N7O and a molecular weight of 561.49 g/mol. Its IUPAC name is 1,2,2-trifluoro-2-[2-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]phenyl]ethanol.

Molecular Properties

• Compound Name: 1,2,2-trifluoro-2-[2-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]phenyl]ethanol
• PubChem CID: 175510665
• Molecular Formula: C26H21F6N7O
• Molecular Weight: 561.49 g/mol
• Exact Mass: 561.17
• IUPAC Name: 1,2,2-trifluoro-2-[2-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]phenyl]ethanol
• SMILES: [H]/N=c1\n(C)c2cnc(-c3ccccc3C(F)(F)C(O)F)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
• InChI: InChI=1S/C26H21F6N7O/c1-37-13-19(26(30,31)32)35-21(37)15-9-7-14(8-10-15)12-39-22-18(38(2)24(39)33)11-34-20(36-22)16-5-3-4-6-17(16)25(28,29)23(27)40/h3-11,13,23,33,40H,12H2,1-2H3/b33-24+
• InChIKey: XIFJVPGRTRCVBX-IWBSIUBASA-N
• XLogP: 4.76
• TPSA: 97.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,2,2-trifluoro-2-[2-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]phenyl]ethanol?

The IUPAC name of 1,2,2-trifluoro-2-[2-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]phenyl]ethanol (CID 175510665) is 1,2,2-trifluoro-2-[2-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]phenyl]ethanol.

What is the SMILES notation for 1,2,2-trifluoro-2-[2-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]phenyl]ethanol?

The canonical SMILES for 1,2,2-trifluoro-2-[2-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]phenyl]ethanol is [H]/N=c1\n(C)c2cnc(-c3ccccc3C(F)(F)C(O)F)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.

What is the InChIKey of 1,2,2-trifluoro-2-[2-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]phenyl]ethanol?

The InChIKey is XIFJVPGRTRCVBX-IWBSIUBASA-N. The full InChI is InChI=1S/C26H21F6N7O/c1-37-13-19(26(30,31)32)35-21(37)15-9-7-14(8-10-15)12-39-22-18(38(2)24(39)33)11-34-20(36-22)16-5-3-4-6-17(16)25(28,29)23(27)40/h3-11,13,23,33,40H,12H2,1-2H3/b33-24+.

What are the key properties of 1,2,2-trifluoro-2-[2-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]phenyl]ethanol?

1,2,2-trifluoro-2-[2-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]phenyl]ethanol has a molecular weight of 561.49 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,2-trifluoro-2-[2-[8-imino-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-2-yl]phenyl]ethanol is sourced from PubChem (CID 175510665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).