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

C100H106F7N37O10 — CID 158603969

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

2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile (PubChem CID 158603969) has the molecular formula C100H106F7N37O10 and a molecular weight of 2119.18 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile
• PubChem CID: 158603969
• Molecular Formula: C100H106F7N37O10
• Molecular Weight: 2119.18 g/mol
• Exact Mass: 2117.88
• IUPAC Name: 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile
• SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)nc2nc3n(c(=O)c21)CC(=O)N3C.CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O.CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C(F)(F)F)c1c2=O.CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3F)c1c2=O.CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c1c2=O
• InChI: InChI=1S/C21H21F4N7O2.C21H21FN8O2.C21H22N8O2.C20H21F2N7O2.C17H21N7O2/c1-29-15(33)10-32-18(34)16-17(27-19(29)32)28-20(30-6-2-3-13(26)9-30)31(16)8-11-7-12(22)4-5-14(11)21(23,24)25;1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23;1-26-16(30)12-29-19(31)17-18(24-20(26)29)25-21(27-8-4-7-15(23)11-27)28(17)10-14-6-3-2-5-13(14)9-22;1-26-15(30)10-29-18(31)16-17(24-19(26)29)25-20(27-6-2-3-13(23)9-27)28(16)8-11-7-12(21)4-5-14(11)22;1-3-4-8-23-13-14(20-17(23)22-7-5-6-11(18)9-22)19-16-21(2)12(25)10-24(16)15(13)26/h4-5,7,13H,2-3,6,8-10,26H2,1H3;4-5,7,15H,2-3,6,9-11,24H2,1H3;2-3,5-6,15H,4,7-8,10-12,23H2,1H3;4-5,7,13H,2-3,6,8-10,23H2,1H3;11H,5-10,18H2,1-2H3/t13-;2*15-;13-;11-/m11111/s1
• InChIKey: HVZGLAXOEYJSTF-ISAZUULISA-N
• XLogP: 3.02
• TPSA: 558.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 42
• Rotatable Bonds: 14
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2119.18
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile?

The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile (CID 158603969) is 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile.

What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile?

The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile is CC#CCn1c(N2CCC[C@@H](N)C2)nc2nc3n(c(=O)c21)CC(=O)N3C.CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O.CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C(F)(F)F)c1c2=O.CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3F)c1c2=O.CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c1c2=O.

What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile?

The InChIKey is HVZGLAXOEYJSTF-ISAZUULISA-N. The full InChI is InChI=1S/C21H21F4N7O2.C21H21FN8O2.C21H22N8O2.C20H21F2N7O2.C17H21N7O2/c1-29-15(33)10-32-18(34)16-17(27-19(29)32)28-20(30-6-2-3-13(26)9-30)31(16)8-11-7-12(22)4-5-14(11)21(23,24)25;1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23;1-26-16(30)12-29-19(31)17-18(24-20(26)29)25-21(27-8-4-7-15(23)11-27)28(17)10-14-6-3-2-5-13(14)9-22;1-26-15(30)10-29-18(31)16-17(24-19(26)29)25-20(27-6-2-3-13(23)9-27)28(16)8-11-7-12(21)4-5-14(11)22;1-3-4-8-23-13-14(20-17(23)22-7-5-6-11(18)9-22)19-16-21(2)12(25)10-24(16)15(13)26/h4-5,7,13H,2-3,6,8-10,26H2,1H3;4-5,7,15H,2-3,6,9-11,24H2,1H3;2-3,5-6,15H,4,7-8,10-12,23H2,1H3;4-5,7,13H,2-3,6,8-10,23H2,1H3;11H,5-10,18H2,1-2H3/t13-;2*15-;13-;11-/m11111/s1.

What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile?

2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile has a molecular weight of 2119.18 g/mol, XLogP of 3.02, 14 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-aminopiperidin-1-yl]-1-but-2-ynyl-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[(2,5-difluorophenyl)methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[(3R)-3-aminopiperidin-1-yl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-methyl-7H-imidazo[1,2-a]purine-6,9-dione;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]benzonitrile;2-[[2-[(3R)-3-aminopiperidin-1-yl]-5-methyl-6,9-dioxo-7H-imidazo[1,2-a]purin-1-yl]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 158603969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).