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

C27H31IN6O2 — CID 139979565

IUPAC8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(3-phenylpropyl)purine-2,6-dione
SMILESCn1c(=O)n(CCCc2ccccc2)c(=O)c2c1nc(N1CCCNCC1)n2Cc1ccccc1I
InChIInChI=1S/C27H31IN6O2/c1-31-24-23(25(35)33(27(31)36)17-7-11-20-9-3-2-4-10-20)34(19-21-12-5-6-13-22(21)28)26(30-24)32-16-8-14-29-15-18-32/h2-6,9-10,12-13,29H,7-8,11,14-19H2,1H3
InChIKeyZIJXIBXLTSCWBO-UHFFFAOYSA-N
MW598.49 g/mol
LogP2.98
Rot. Bonds7

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

8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(3-phenylpropyl)purine-2,6-dione (PubChem CID 139979565) has the molecular formula C27H31IN6O2 and a molecular weight of 598.49 g/mol. Its IUPAC name is 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(3-phenylpropyl)purine-2,6-dione
PubChem CID139979565
Molecular FormulaC27H31IN6O2
Molecular Weight598.49 g/mol
Exact Mass598.16
IUPAC Name8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(3-phenylpropyl)purine-2,6-dione
SMILESCn1c(=O)n(CCCc2ccccc2)c(=O)c2c1nc(N1CCCNCC1)n2Cc1ccccc1I
InChIInChI=1S/C27H31IN6O2/c1-31-24-23(25(35)33(27(31)36)17-7-11-20-9-3-2-4-10-20)34(19-21-12-5-6-13-22(21)28)26(30-24)32-16-8-14-29-15-18-32/h2-6,9-10,12-13,29H,7-8,11,14-19H2,1H3
InChIKeyZIJXIBXLTSCWBO-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
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

8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione
CID 10232398
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
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
2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide
CID 10187286
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione
CID 89356853
7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 10273630
1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1307880
9-methyl-7-(3-phenylpropyl)-2-piperidin-1-yl-1H-purine-6,8-dione
CID 135720959
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
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 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(3-phenylpropyl)purine-2,6-dione (CID 139979565) is 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(3-phenylpropyl)purine-2,6-dione is Cn1c(=O)n(CCCc2ccccc2)c(=O)c2c1nc(N1CCCNCC1)n2Cc1ccccc1I.
What is the InChIKey of 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is ZIJXIBXLTSCWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31IN6O2/c1-31-24-23(25(35)33(27(31)36)17-7-11-20-9-3-2-4-10-20)34(19-21-12-5-6-13-22(21)28)26(30-24)32-16-8-14-29-15-18-32/h2-6,9-10,12-13,29H,7-8,11,14-19H2,1H3.
What are the key properties of 8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(3-phenylpropyl)purine-2,6-dione?
8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 598.49 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 139979565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).