9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanol

C56H56F6N12O5 — CID 158467945

About 9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanol

9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanol (PubChem CID 158467945) has the molecular formula C56H56F6N12O5 and a molecular weight of 1091.13 g/mol. Its IUPAC name is 9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanol.

Molecular Properties

• Compound Name: 9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanol
• PubChem CID: 158467945
• Molecular Formula: C56H56F6N12O5
• Molecular Weight: 1091.13 g/mol
• Exact Mass: 1090.44
• IUPAC Name: 9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanol
• SMILES: CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4CCO)cc3)c2n1.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3CCO)cc1)c(=O)n2C.CO
• InChI: InChI=1S/C28H27F3N6O2.C27H25F3N6O2.CH4O/c1-17(2)20-6-4-5-7-21(20)24-32-14-22-26(34-24)37(27(39)35(22)3)15-18-8-10-19(11-9-18)25-33-23(28(29,30)31)16-36(25)12-13-38;1-16(2)19-5-3-4-6-20(19)23-31-13-21-25(34-23)36(26(38)32-21)14-17-7-9-18(10-8-17)24-33-22(27(28,29)30)15-35(24)11-12-37;1-2/h4-11,14,16-17,38H,12-13,15H2,1-3H3;3-10,13,15-16,37H,11-12,14H2,1-2H3,(H,32,38);2H,1H3
• InChIKey: HFZKGUBLCKHEAY-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 212.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.13
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanol?

The IUPAC name of 9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanol (CID 158467945) is 9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanol.

What is the SMILES notation for 9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanol?

The canonical SMILES for 9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanol is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4CCO)cc3)c2n1.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3CCO)cc1)c(=O)n2C.CO.

What is the InChIKey of 9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanol?

The InChIKey is HFZKGUBLCKHEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2.C27H25F3N6O2.CH4O/c1-17(2)20-6-4-5-7-21(20)24-32-14-22-26(34-24)37(27(39)35(22)3)15-18-8-10-19(11-9-18)25-33-23(28(29,30)31)16-36(25)12-13-38;1-16(2)19-5-3-4-6-20(19)23-31-13-21-25(34-23)36(26(38)32-21)14-17-7-9-18(10-8-17)24-33-22(27(28,29)30)15-35(24)11-12-37;1-2/h4-11,14,16-17,38H,12-13,15H2,1-3H3;3-10,13,15-16,37H,11-12,14H2,1-2H3,(H,32,38);2H,1H3.

What are the key properties of 9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanol?

9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanol has a molecular weight of 1091.13 g/mol, XLogP of 9.28, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;9-[[4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one;methanol is sourced from PubChem (CID 158467945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).