7-benzyl-8-[3-(hydroxymethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione;7-[(2-bromophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione;8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione;7-[(2-iodophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione

C87H107BrIN27O10 — CID 173241315

About 7-benzyl-8-[3-(hydroxymethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione;7-[(2-bromophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione;8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione;7-[(2-iodophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione

7-benzyl-8-[3-(hydroxymethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione;7-[(2-bromophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione;8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione;7-[(2-iodophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione (PubChem CID 173241315) has the molecular formula C87H107BrIN27O10 and a molecular weight of 1897.80 g/mol. Its IUPAC name is 7-benzyl-8-[3-(hydroxymethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione;7-[(2-bromophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione;8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione;7-[(2-iodophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-benzyl-8-[3-(hydroxymethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione;7-[(2-bromophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione;8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione;7-[(2-iodophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione
• PubChem CID: 173241315
• Molecular Formula: C87H107BrIN27O10
• Molecular Weight: 1897.80 g/mol
• Exact Mass: 1895.69
• IUPAC Name: 7-benzyl-8-[3-(hydroxymethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione;7-[(2-bromophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione;8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione;7-[(2-iodophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(N3CCCNCC3)n2CC(=O)N2CCCC2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNC(CO)C3)n2Cc2ccccc2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNCC(Cc4ccccn4)C3)n2Cc2ccccc2Br)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNCC(Cc4ccccn4)C3)n2Cc2ccccc2I)n(C)c1=O
• InChI: InChI=1S/C25H28BrN7O2.C25H28IN7O2.C19H24N6O3.C18H27N7O3/c2*1-30-22-21(23(34)31(2)25(30)35)33(16-18-7-3-4-9-20(18)26)24(29-22)32-12-11-27-14-17(15-32)13-19-8-5-6-10-28-19;1-22-16-15(17(27)23(2)19(22)28)25(10-13-6-4-3-5-7-13)18(21-16)24-9-8-20-14(11-24)12-26;1-21-15-14(16(27)22(2)18(21)28)25(12-13(26)23-8-3-4-9-23)17(20-15)24-10-5-6-19-7-11-24/h2*3-10,17,27H,11-16H2,1-2H3;3-7,14,20,26H,8-12H2,1-2H3;19H,3-12H2,1-2H3
• InChIKey: IPHYIVVUMFBCNI-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 374.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1897.80
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[3-(hydroxymethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione;7-[(2-bromophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione;8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione;7-[(2-iodophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione?

The IUPAC name of 7-benzyl-8-[3-(hydroxymethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione;7-[(2-bromophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione;8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione;7-[(2-iodophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione (CID 173241315) is 7-benzyl-8-[3-(hydroxymethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione;7-[(2-bromophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione;8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione;7-[(2-iodophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione.

What is the SMILES notation for 7-benzyl-8-[3-(hydroxymethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione;7-[(2-bromophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione;8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione;7-[(2-iodophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione?

The canonical SMILES for 7-benzyl-8-[3-(hydroxymethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione;7-[(2-bromophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione;8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione;7-[(2-iodophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCCNCC3)n2CC(=O)N2CCCC2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNC(CO)C3)n2Cc2ccccc2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNCC(Cc4ccccn4)C3)n2Cc2ccccc2Br)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNCC(Cc4ccccn4)C3)n2Cc2ccccc2I)n(C)c1=O.

What is the InChIKey of 7-benzyl-8-[3-(hydroxymethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione;7-[(2-bromophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione;8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione;7-[(2-iodophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione?

The InChIKey is IPHYIVVUMFBCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN7O2.C25H28IN7O2.C19H24N6O3.C18H27N7O3/c2*1-30-22-21(23(34)31(2)25(30)35)33(16-18-7-3-4-9-20(18)26)24(29-22)32-12-11-27-14-17(15-32)13-19-8-5-6-10-28-19;1-22-16-15(17(27)23(2)19(22)28)25(10-13-6-4-3-5-7-13)18(21-16)24-9-8-20-14(11-24)12-26;1-21-15-14(16(27)22(2)18(21)28)25(12-13(26)23-8-3-4-9-23)17(20-15)24-10-5-6-19-7-11-24/h2*3-10,17,27H,11-16H2,1-2H3;3-7,14,20,26H,8-12H2,1-2H3;19H,3-12H2,1-2H3.

What are the key properties of 7-benzyl-8-[3-(hydroxymethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione;7-[(2-bromophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione;8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione;7-[(2-iodophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione?

7-benzyl-8-[3-(hydroxymethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione;7-[(2-bromophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione;8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione;7-[(2-iodophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione has a molecular weight of 1897.80 g/mol, XLogP of 1.77, 17 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-[3-(hydroxymethyl)piperazin-1-yl]-1,3-dimethylpurine-2,6-dione;7-[(2-bromophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione;8-(1,4-diazepan-1-yl)-1,3-dimethyl-7-(2-oxo-2-pyrrolidin-1-ylethyl)purine-2,6-dione;7-[(2-iodophenyl)methyl]-1,3-dimethyl-8-[6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]purine-2,6-dione is sourced from PubChem (CID 173241315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).