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

C26H29IN6O3 — CID 10232398

IUPAC8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione
SMILESCn1c(=O)n(CCOc2ccccc2)c(=O)c2c1nc(N1CCCNCC1)n2Cc1ccccc1I
InChIInChI=1S/C26H29IN6O3/c1-30-23-22(24(34)32(26(30)35)16-17-36-20-9-3-2-4-10-20)33(18-19-8-5-6-11-21(19)27)25(29-23)31-14-7-12-28-13-15-31/h2-6,8-11,28H,7,12-18H2,1H3
InChIKeyRYNSDHRRCXUHDS-UHFFFAOYSA-N
MW600.46 g/mol
LogP2.43
Rot. Bonds7

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

8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione (PubChem CID 10232398) has the molecular formula C26H29IN6O3 and a molecular weight of 600.46 g/mol. Its IUPAC name is 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione
PubChem CID10232398
Molecular FormulaC26H29IN6O3
Molecular Weight600.46 g/mol
Exact Mass600.13
IUPAC Name8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione
SMILESCn1c(=O)n(CCOc2ccccc2)c(=O)c2c1nc(N1CCCNCC1)n2Cc1ccccc1I
InChIInChI=1S/C26H29IN6O3/c1-30-23-22(24(34)32(26(30)35)16-17-36-20-9-3-2-4-10-20)33(18-19-8-5-6-11-21(19)27)25(29-23)31-14-7-12-28-13-15-31/h2-6,8-11,28H,7,12-18H2,1H3
InChIKeyRYNSDHRRCXUHDS-UHFFFAOYSA-N
XLogP2.43
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(3-phenylpropyl)purine-2,6-dione
CID 139979565
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
3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione
CID 10282141
1,3-dimethyl-7-(3-phenoxypropyl)-8-piperidin-1-ylpurine-2,6-dione
CID 30842756
7-(2-methoxyphenyl)-3-methyl-1-(2-phenoxyethyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029444
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-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 10273630
8-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(1,3-oxazol-2-ylmethyl)-1-(2-phenoxyethyl)purine-2,6-dione
CID 66954357
8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione
CID 89356853
1-[(2-fluorophenyl)methyl]-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;methane;2,2,2-trifluoroacetic acid
CID 157191086
7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-(1,5-naphthyridin-2-ylmethyl)purine-2,6-dione
CID 68839957
2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide
CID 10187286

Frequently Asked Questions

What is the IUPAC name of 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione?
The IUPAC name of 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione (CID 10232398) is 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione.
What is the SMILES notation for 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione?
The canonical SMILES for 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione is Cn1c(=O)n(CCOc2ccccc2)c(=O)c2c1nc(N1CCCNCC1)n2Cc1ccccc1I.
What is the InChIKey of 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione?
The InChIKey is RYNSDHRRCXUHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29IN6O3/c1-30-23-22(24(34)32(26(30)35)16-17-36-20-9-3-2-4-10-20)33(18-19-8-5-6-11-21(19)27)25(29-23)31-14-7-12-28-13-15-31/h2-6,8-11,28H,7,12-18H2,1H3.
What are the key properties of 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione?
8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione has a molecular weight of 600.46 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione is sourced from PubChem (CID 10232398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).