3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione

C27H31IN6O2 — CID 10282141

IUPAC3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(N3CCCNCC3)n2Cc2ccccc2I)n(Cc2ccccc2)c1=O
InChIInChI=1S/C27H31IN6O2/c1-2-15-32-25(35)23-24(34(27(32)36)18-20-9-4-3-5-10-20)30-26(31-16-8-13-29-14-17-31)33(23)19-21-11-6-7-12-22(21)28/h3-7,9-12,29H,2,8,13-19H2,1H3
InChIKeyIKXOFFFGTPLULJ-UHFFFAOYSA-N
MW598.49 g/mol
LogP3.27
Rot. Bonds7

About 3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione

3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione (PubChem CID 10282141) has the molecular formula C27H31IN6O2 and a molecular weight of 598.49 g/mol. Its IUPAC name is 3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione
PubChem CID10282141
Molecular FormulaC27H31IN6O2
Molecular Weight598.49 g/mol
Exact Mass598.16
IUPAC Name3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(N3CCCNCC3)n2Cc2ccccc2I)n(Cc2ccccc2)c1=O
InChIInChI=1S/C27H31IN6O2/c1-2-15-32-25(35)23-24(34(27(32)36)18-20-9-4-3-5-10-20)30-26(31-16-8-13-29-14-17-31)33(23)19-21-11-6-7-12-22(21)28/h3-7,9-12,29H,2,8,13-19H2,1H3
InChIKeyIKXOFFFGTPLULJ-UHFFFAOYSA-N
XLogP3.27
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]purine-2,6-dione;7-benzyl-3-methyl-8-piperazin-1-yl-1-propylpurine-2,6-dione
CID 158859780
8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(3-phenylpropyl)purine-2,6-dione
CID 139979565
2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide
CID 10187286
8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione
CID 10232398
8-(3-aminoazepan-1-yl)-7-benzyl-1,3-dimethylpurine-2,6-dione;8-[(3S)-3-aminopyrrolidin-1-yl]-7-[(2-iodophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 157165885
7-benzyl-8-piperazin-1-yl-1-propylpurin-6-one
CID 142839254
1-[(4-chlorophenyl)methyl]-7-methyl-3-propyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 25062925
2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile
CID 10181799
(7-benzyl-6-oxo-8-piperazin-1-yl-1-propylpurin-2-yl) 2,2,2-trifluoroacetate
CID 142670926
3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione
CID 10113521
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
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione?
The IUPAC name of 3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione (CID 10282141) is 3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione.
What is the SMILES notation for 3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione?
The canonical SMILES for 3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(N3CCCNCC3)n2Cc2ccccc2I)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione?
The InChIKey is IKXOFFFGTPLULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31IN6O2/c1-2-15-32-25(35)23-24(34(27(32)36)18-20-9-4-3-5-10-20)30-26(31-16-8-13-29-14-17-31)33(23)19-21-11-6-7-12-22(21)28/h3-7,9-12,29H,2,8,13-19H2,1H3.
What are the key properties of 3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione?
3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione has a molecular weight of 598.49 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione is sourced from PubChem (CID 10282141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).