2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one

C100H82F16N26O7 — CID 158234807

About 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one

2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one (PubChem CID 158234807) has the molecular formula C100H82F16N26O7 and a molecular weight of 2063.90 g/mol. Its IUPAC name is 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one.

Molecular Properties

• Compound Name: 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one
• PubChem CID: 158234807
• Molecular Formula: C100H82F16N26O7
• Molecular Weight: 2063.90 g/mol
• Exact Mass: 2062.66
• IUPAC Name: 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one
• SMILES: Cc1cn(C)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4C(C)C)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4OC(F)F)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4OC(F)F)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4OCC(F)(F)F)nc32)cc1
• InChI: InChI=1S/C26H26N6O.C25H19F6N7O2.C25H19F5N6O2.C24H18F5N7O2/c1-16(2)23-21(6-5-11-27-23)25-28-13-20-12-22(33)32(26(20)29-25)15-18-7-9-19(10-8-18)24-17(3)14-31(4)30-24;1-36-12-18(25(29,30)31)34-20(36)15-7-5-14(6-8-15)11-38-21-17(37(2)23(38)39)10-33-19(35-21)16-4-3-9-32-22(16)40-13-24(26,27)28;1-34-13-19(25(28,29)30)32-21(34)15-9-7-14(8-10-15)12-36-22-17(35(2)24(36)37)11-31-20(33-22)16-5-3-4-6-18(16)38-23(26)27;1-34-12-17(24(27,28)29)32-19(34)14-7-5-13(6-8-14)11-36-20-16(35(2)23(36)37)10-31-18(33-20)15-4-3-9-30-21(15)38-22(25)26/h5-11,13-14,16H,12,15H2,1-4H3;3-10,12H,11,13H2,1-2H3;3-11,13,23H,12H2,1-2H3;3-10,12,22H,11H2,1-2H3
• InChIKey: GEVFYSWXJBDQEL-UHFFFAOYSA-N
• XLogP: 18.19
• TPSA: 341.86 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2063.90
LogP ≤ 5	18.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one?

The IUPAC name of 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one (CID 158234807) is 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one.

What is the SMILES notation for 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one?

The canonical SMILES for 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one is Cc1cn(C)nc1-c1ccc(CN2C(=O)Cc3cnc(-c4cccnc4C(C)C)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4OC(F)F)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4OC(F)F)nc32)cc1.Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4OCC(F)(F)F)nc32)cc1.

What is the InChIKey of 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one?

The InChIKey is GEVFYSWXJBDQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O.C25H19F6N7O2.C25H19F5N6O2.C24H18F5N7O2/c1-16(2)23-21(6-5-11-27-23)25-28-13-20-12-22(33)32(26(20)29-25)15-18-7-9-19(10-8-18)24-17(3)14-31(4)30-24;1-36-12-18(25(29,30)31)34-20(36)15-7-5-14(6-8-15)11-38-21-17(37(2)23(38)39)10-33-19(35-21)16-4-3-9-32-22(16)40-13-24(26,27)28;1-34-13-19(25(28,29)30)32-21(34)15-9-7-14(8-10-15)12-36-22-17(35(2)24(36)37)11-31-20(33-22)16-5-3-4-6-18(16)38-23(26)27;1-34-12-17(24(27,28)29)32-19(34)14-7-5-13(6-8-14)11-36-20-16(35(2)23(36)37)10-31-18(33-20)15-4-3-9-30-21(15)38-22(25)26/h5-11,13-14,16H,12,15H2,1-4H3;3-10,12H,11,13H2,1-2H3;3-11,13,23H,12H2,1-2H3;3-10,12,22H,11H2,1-2H3.

What are the key properties of 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one?

2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one has a molecular weight of 2063.90 g/mol, XLogP of 18.19, 23 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(difluoromethoxy)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]purin-8-one is sourced from PubChem (CID 158234807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).