9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)purin-8-one;2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one

C104H94F14N28O4 — CID 167712126

IUPAC9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)purin-8-one;2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2c(n1)n(Cc1c(F)cc(-c3nc(C(F)(F)F)cn3C)cc1F)c(=O)n2C.[2H]C([2H])([2H])n1c(=O)n(Cc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2nc(-c3cccnc3C(C)C)ncc21.[2H]C([2H])([2H])n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C([2H])([2H])[2H])c3cnc(-c4cccnc4C(C)C)nc32)cc1.[2H]C([2H])([2H])n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1
InChIInChI=1S/C26H22F5N7O.3C26H24F3N7O/c1-13(2)21-15(6-5-7-32-21)22-33-10-19-24(35-22)38(25(39)37(19)4)11-16-17(27)8-14(9-18(16)28)23-34-20(12-36(23)3)26(29,30)31;3*1-15(2)21-18(6-5-11-30-21)22-31-12-19-24(33-22)36(25(37)35(19)4)13-16-7-9-17(10-8-16)23-32-20(14-34(23)3)26(27,28)29/h5-10,12-13H,11H2,1-4H3;3*5-12,14-15H,13H2,1-4H3/i;3D3,4D3;4D3;3D3
InChIKeyZZQJEYIURLAJNK-ZUUFSZSNSA-N
MW2078.13 g/mol
LogP19.41
Rot. Bonds24

About 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)purin-8-one;2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one

9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)purin-8-one;2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one (PubChem CID 167712126) has the molecular formula C104H94F14N28O4 and a molecular weight of 2078.13 g/mol. Its IUPAC name is 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)purin-8-one;2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one.

Molecular Properties

Compound Name9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)purin-8-one;2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
PubChem CID167712126
Molecular FormulaC104H94F14N28O4
Molecular Weight2078.13 g/mol
Exact Mass2076.85
IUPAC Name9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)purin-8-one;2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2c(n1)n(Cc1c(F)cc(-c3nc(C(F)(F)F)cn3C)cc1F)c(=O)n2C.[2H]C([2H])([2H])n1c(=O)n(Cc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2nc(-c3cccnc3C(C)C)ncc21.[2H]C([2H])([2H])n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C([2H])([2H])[2H])c3cnc(-c4cccnc4C(C)C)nc32)cc1.[2H]C([2H])([2H])n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1
InChIInChI=1S/C26H22F5N7O.3C26H24F3N7O/c1-13(2)21-15(6-5-7-32-21)22-33-10-19-24(35-22)38(25(39)37(19)4)11-16-17(27)8-14(9-18(16)28)23-34-20(12-36(23)3)26(29,30)31;3*1-15(2)21-18(6-5-11-30-21)22-31-12-19-24(33-22)36(25(37)35(19)4)13-16-7-9-17(10-8-16)23-32-20(14-34(23)3)26(27,28)29/h5-10,12-13H,11H2,1-4H3;3*5-12,14-15H,13H2,1-4H3/i;3D3,4D3;4D3;3D3
InChIKeyZZQJEYIURLAJNK-ZUUFSZSNSA-N
XLogP19.41
TPSA333.68 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds24
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002078.13
LogP ≤ 519.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Analyze 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)purin-8-one;2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one with MolForge

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Launch Full Analysis

Related Compounds

7-Methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylpyridin-3-yl)purin-8-one
CID 129139472
7-Ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-ylpyridin-3-yl)purin-8-one
CID 129139566
7-Methyl-2-(2-methylpyridin-3-yl)-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
CID 129139846
9-(3-Fluoro-4-(1-methyl-4-
CID 129139868
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-piperidin-1-ylpyridin-3-yl)-7H-purin-8-one
CID 129139875
2-(5-Fluoro-2-propan-2-ylpyridin-3-yl)-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
CID 129139923
2-(6-Fluoro-2-methylpyridin-
CID 129139978
2-[2-(Difluoromethyl)pyridin-3-yl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
CID 129139983
9-(3-Fluoro-4-(1-methyl-
CID 129140012
2-[2-(4-methylpiperazin-1-yl)pyridin-3-yl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129140040
7-methyl-9-[(1S)-1-[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]ethyl]-2-(2-propan-2-ylpyridin-3-yl)purin-8-one
CID 129140057
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-[4-(trifluoromethyl)piperidin-1-yl]pyridin-3-yl]-7H-purin-8-one
CID 129140066

Frequently Asked Questions

What is the IUPAC name of 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)purin-8-one;2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The IUPAC name of 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)purin-8-one;2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one (CID 167712126) is 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)purin-8-one;2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one.
What is the SMILES notation for 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)purin-8-one;2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The canonical SMILES for 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)purin-8-one;2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one is CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1c(F)cc(-c3nc(C(F)(F)F)cn3C)cc1F)c(=O)n2C.[2H]C([2H])([2H])n1c(=O)n(Cc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2nc(-c3cccnc3C(C)C)ncc21.[2H]C([2H])([2H])n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C([2H])([2H])[2H])c3cnc(-c4cccnc4C(C)C)nc32)cc1.[2H]C([2H])([2H])n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4cccnc4C(C)C)nc32)cc1.
What is the InChIKey of 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)purin-8-one;2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The InChIKey is ZZQJEYIURLAJNK-ZUUFSZSNSA-N. The full InChI is InChI=1S/C26H22F5N7O.3C26H24F3N7O/c1-13(2)21-15(6-5-7-32-21)22-33-10-19-24(35-22)38(25(39)37(19)4)11-16-17(27)8-14(9-18(16)28)23-34-20(12-36(23)3)26(29,30)31;3*1-15(2)21-18(6-5-11-30-21)22-31-12-19-24(33-22)36(25(37)35(19)4)13-16-7-9-17(10-8-16)23-32-20(14-34(23)3)26(27,28)29/h5-10,12-13H,11H2,1-4H3;3*5-12,14-15H,13H2,1-4H3/i;3D3,4D3;4D3;3D3.
What are the key properties of 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)purin-8-one;2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)purin-8-one;2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one has a molecular weight of 2078.13 g/mol, XLogP of 19.41, 24 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2,6-difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;7-methyl-2-(2-propan-2-yl-3-pyridinyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)purin-8-one;2-(2-propan-2-yl-3-pyridinyl)-7-(trideuteriomethyl)-9-[[4-[1-(trideuteriomethyl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one is sourced from PubChem (CID 167712126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).