8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methylpurine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione;8-[[(2S)-2-aminopropyl]-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

C114H133N39O10 — CID 165037709

About 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methylpurine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione;8-[[(2S)-2-aminopropyl]-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methylpurine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione;8-[[(2S)-2-aminopropyl]-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione (PubChem CID 165037709) has the molecular formula C114H133N39O10 and a molecular weight of 2209.58 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methylpurine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione;8-[[(2S)-2-aminopropyl]-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methylpurine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione;8-[[(2S)-2-aminopropyl]-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
• PubChem CID: 165037709
• Molecular Formula: C114H133N39O10
• Molecular Weight: 2209.58 g/mol
• Exact Mass: 2208.11
• IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methylpurine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione;8-[[(2S)-2-aminopropyl]-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
• SMILES: CC#CCn1c(N(C)C[C@H](C)N)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc3nccnc3c1)c(=O)n2C.CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C.CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)cc(C)n1)c(=O)n2C.CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nccc(C)n1)c(=O)n2C
• InChI: InChI=1S/C24H26N8O2.C24H28N8O2.C23H25N7O2.C22H28N8O2.C21H26N8O2/c1-3-4-12-31-20-21(28-23(31)30-11-5-6-17(25)15-30)29(2)24(34)32(22(20)33)14-16-7-8-18-19(13-16)27-10-9-26-18;1-6-7-12-31-20-21(28-23(31)29(4)13-15(2)25)30(5)24(34)32(22(20)33)14-19-26-16(3)17-10-8-9-11-18(17)27-19;1-3-4-12-29-19-20(26-22(29)28-11-7-10-18(25)15-28)27(2)23(32)30(21(19)31)14-17-9-6-5-8-16(17)13-24;1-5-6-10-29-18-19(26-21(29)28-9-7-8-16(23)12-28)27(4)22(32)30(20(18)31)13-17-24-14(2)11-15(3)25-17;1-4-5-11-28-17-18(25-20(28)27-10-6-7-15(22)12-27)26(3)21(31)29(19(17)30)13-16-23-9-8-14(2)24-16/h7-10,13,17H,5-6,11-12,14-15,25H2,1-2H3;8-11,15H,12-14,25H2,1-5H3;5-6,8-9,18H,7,10-12,14-15,25H2,1-2H3;11,16H,7-10,12-13,23H2,1-4H3;8-9,15H,6-7,10-13,22H2,1-3H3/t17-;15-;18-;16-;15-/m10111/s1
• InChIKey: NQIUOWFQRUUYJX-WGRWRXBVSA-N
• XLogP: 2.91
• TPSA: 582.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 49
• Rotatable Bonds: 22
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2209.58
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methylpurine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione;8-[[(2S)-2-aminopropyl]-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methylpurine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione;8-[[(2S)-2-aminopropyl]-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione (CID 165037709) is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methylpurine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione;8-[[(2S)-2-aminopropyl]-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione.

What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methylpurine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione;8-[[(2S)-2-aminopropyl]-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methylpurine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione;8-[[(2S)-2-aminopropyl]-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione is CC#CCn1c(N(C)C[C@H](C)N)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C.CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc3nccnc3c1)c(=O)n2C.CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccccc1C#N)c(=O)n2C.CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)cc(C)n1)c(=O)n2C.CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nccc(C)n1)c(=O)n2C.

What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methylpurine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione;8-[[(2S)-2-aminopropyl]-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

The InChIKey is NQIUOWFQRUUYJX-WGRWRXBVSA-N. The full InChI is InChI=1S/C24H26N8O2.C24H28N8O2.C23H25N7O2.C22H28N8O2.C21H26N8O2/c1-3-4-12-31-20-21(28-23(31)30-11-5-6-17(25)15-30)29(2)24(34)32(22(20)33)14-16-7-8-18-19(13-16)27-10-9-26-18;1-6-7-12-31-20-21(28-23(31)29(4)13-15(2)25)30(5)24(34)32(22(20)33)14-19-26-16(3)17-10-8-9-11-18(17)27-19;1-3-4-12-29-19-20(26-22(29)28-11-7-10-18(25)15-28)27(2)23(32)30(21(19)31)14-17-9-6-5-8-16(17)13-24;1-5-6-10-29-18-19(26-21(29)28-9-7-8-16(23)12-28)27(4)22(32)30(20(18)31)13-17-24-14(2)11-15(3)25-17;1-4-5-11-28-17-18(25-20(28)27-10-6-7-15(22)12-27)26(3)21(31)29(19(17)30)13-16-23-9-8-14(2)24-16/h7-10,13,17H,5-6,11-12,14-15,25H2,1-2H3;8-11,15H,12-14,25H2,1-5H3;5-6,8-9,18H,7,10-12,14-15,25H2,1-2H3;11,16H,7-10,12-13,23H2,1-4H3;8-9,15H,6-7,10-13,22H2,1-3H3/t17-;15-;18-;16-;15-/m10111/s1.

What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methylpurine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione;8-[[(2S)-2-aminopropyl]-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione?

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methylpurine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione;8-[[(2S)-2-aminopropyl]-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione has a molecular weight of 2209.58 g/mol, XLogP of 2.91, 22 rotatable bonds, 5 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-3-methylpurine-2,6-dione;2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione;8-[[(2S)-2-aminopropyl]-methylamino]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 165037709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).