2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7H-imidazo[1,2-a]purine-6,9-dione

C66H70F7N21O6 — CID 161180305

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7H-imidazo[1,2-a]purine-6,9-dione
SMILESCCN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](C)C3)n(Cc3cc(F)ccc3C(F)(F)F)c1c2=O.CCN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O.CCN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3F)c1c2=O
InChIInChI=1S/C23H24F4N6O2.C22H23FN8O2.C21H23F2N7O2/c1-3-31-17(34)12-33-20(35)18-19(29-22(31)33)28-21(30-8-4-5-13(2)10-30)32(18)11-14-9-15(24)6-7-16(14)23(25,26)27;1-2-29-17(32)12-31-20(33)18-19(27-22(29)31)26-21(28-7-3-4-16(25)11-28)30(18)10-14-8-15(23)6-5-13(14)9-24;1-2-28-16(31)11-30-19(32)17-18(26-21(28)30)25-20(27-7-3-4-14(24)10-27)29(17)9-12-8-13(22)5-6-15(12)23/h6-7,9,13H,3-5,8,10-12H2,1-2H3;5-6,8,16H,2-4,7,10-12,25H2,1H3;5-6,8,14H,2-4,7,9-11,24H2,1H3/t13-;16-;14-/m111/s1
InChIKeyUSIZKQJVLIKHON-JWJUBPBNSA-N
MW1386.41 g/mol
LogP5.56
Rot. Bonds12

About 2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7H-imidazo[1,2-a]purine-6,9-dione

2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7H-imidazo[1,2-a]purine-6,9-dione (PubChem CID 161180305) has the molecular formula C66H70F7N21O6 and a molecular weight of 1386.41 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7H-imidazo[1,2-a]purine-6,9-dione.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7H-imidazo[1,2-a]purine-6,9-dione
PubChem CID161180305
Molecular FormulaC66H70F7N21O6
Molecular Weight1386.41 g/mol
Exact Mass1385.57
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7H-imidazo[1,2-a]purine-6,9-dione
SMILESCCN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](C)C3)n(Cc3cc(F)ccc3C(F)(F)F)c1c2=O.CCN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O.CCN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3F)c1c2=O
InChIInChI=1S/C23H24F4N6O2.C22H23FN8O2.C21H23F2N7O2/c1-3-31-17(34)12-33-20(35)18-19(29-22(31)33)28-21(30-8-4-5-13(2)10-30)32(18)11-14-9-15(24)6-7-16(14)23(25,26)27;1-2-29-17(32)12-31-20(33)18-19(27-22(29)31)26-21(28-7-3-4-16(25)11-28)30(18)10-14-8-15(23)6-5-13(14)9-24;1-2-28-16(31)11-30-19(32)17-18(26-21(28)30)25-20(27-7-3-4-14(24)10-27)29(17)9-12-8-13(22)5-6-15(12)23/h6-7,9,13H,3-5,8,10-12H2,1-2H3;5-6,8,16H,2-4,7,10-12,25H2,1H3;5-6,8,14H,2-4,7,9-11,24H2,1H3/t13-;16-;14-/m111/s1
InChIKeyUSIZKQJVLIKHON-JWJUBPBNSA-N
XLogP5.56
TPSA304.61 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001386.41
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze 2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7H-imidazo[1,2-a]purine-6,9-dione with MolForge

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Related Compounds

2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-fluorobenzonitrile
CID 11305463
2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-fluoro-6-oxopyrimidin-1-yl]methyl]-5-fluorobenzonitrile
CID 11256457
2-(5-azaspiro[2.5]octan-5-yl)-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione
CID 144504444
2-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]quinazolin-4-one
CID 57425454
2-[[6-[(3R)-3-aminopiperidin-1-yl]-2,4-dioxo-3-(trideuterio(113C)methyl)pyrimidin-1-yl]methyl]-4-fluorobenzonitrile;2,2,2-trifluoroacetic acid
CID 172990412
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile
CID 11396739
2-[[5-(3-aminopiperidin-1-yl)-1-methyl-7-oxotriazolo[4,5-d]pyrimidin-6-yl]methyl]benzonitrile
CID 68638473
8-(3-aminopiperidin-1-yl)-3-benzyl-7-[(2,5-difluorophenyl)methyl]purine-2,6-dione
CID 22508635
2-[[6-(3-aminopiperidin-1-yl)-3-methyl-4-methylidene-2-oxopyrimidin-1-yl]methyl]-4-fluorobenzonitrile
CID 123997296
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile
CID 134409932
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile
CID 159563957

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7H-imidazo[1,2-a]purine-6,9-dione?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7H-imidazo[1,2-a]purine-6,9-dione (CID 161180305) is 2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7H-imidazo[1,2-a]purine-6,9-dione.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7H-imidazo[1,2-a]purine-6,9-dione?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7H-imidazo[1,2-a]purine-6,9-dione is CCN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](C)C3)n(Cc3cc(F)ccc3C(F)(F)F)c1c2=O.CCN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O.CCN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3F)c1c2=O.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7H-imidazo[1,2-a]purine-6,9-dione?
The InChIKey is USIZKQJVLIKHON-JWJUBPBNSA-N. The full InChI is InChI=1S/C23H24F4N6O2.C22H23FN8O2.C21H23F2N7O2/c1-3-31-17(34)12-33-20(35)18-19(29-22(31)33)28-21(30-8-4-5-13(2)10-30)32(18)11-14-9-15(24)6-7-16(14)23(25,26)27;1-2-29-17(32)12-31-20(33)18-19(27-22(29)31)26-21(28-7-3-4-16(25)11-28)30(18)10-14-8-15(23)6-5-13(14)9-24;1-2-28-16(31)11-30-19(32)17-18(26-21(28)30)25-20(27-7-3-4-14(24)10-27)29(17)9-12-8-13(22)5-6-15(12)23/h6-7,9,13H,3-5,8,10-12H2,1-2H3;5-6,8,16H,2-4,7,10-12,25H2,1H3;5-6,8,14H,2-4,7,9-11,24H2,1H3/t13-;16-;14-/m111/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7H-imidazo[1,2-a]purine-6,9-dione?
2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7H-imidazo[1,2-a]purine-6,9-dione has a molecular weight of 1386.41 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-ethyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-ethyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile;5-ethyl-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-methylpiperidin-1-yl]-7H-imidazo[1,2-a]purine-6,9-dione is sourced from PubChem (CID 161180305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).