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

C44H51IN12O4 — CID 158859780

IUPAC3-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
SMILESCCCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2)n(C)c1=O.O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(N3CCCNCC3)n(Cc3ccccc3I)c12
InChIInChI=1S/C24H25IN6O2.C20H26N6O2/c25-19-10-5-4-9-18(19)16-30-20-21(27-23(30)29-13-6-11-26-12-14-29)31(24(33)28-22(20)32)15-17-7-2-1-3-8-17;1-3-11-25-18(27)16-17(23(2)20(25)28)22-19(24-12-9-21-10-13-24)26(16)14-15-7-5-4-6-8-15/h1-5,7-10,26H,6,11-16H2,(H,28,32,33);4-8,21H,3,9-14H2,1-2H3
InChIKeyJAMYRGAPFZESGT-UHFFFAOYSA-N
MW938.88 g/mol
LogP3.15
Rot. Bonds10

About 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

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 (PubChem CID 158859780) has the molecular formula C44H51IN12O4 and a molecular weight of 938.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID158859780
Molecular FormulaC44H51IN12O4
Molecular Weight938.88 g/mol
Exact Mass938.32
IUPAC Name3-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
SMILESCCCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2)n(C)c1=O.O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(N3CCCNCC3)n(Cc3ccccc3I)c12
InChIInChI=1S/C24H25IN6O2.C20H26N6O2/c25-19-10-5-4-9-18(19)16-30-20-21(27-23(30)29-13-6-11-26-12-14-29)31(24(33)28-22(20)32)15-17-7-2-1-3-8-17;1-3-11-25-18(27)16-17(23(2)20(25)28)22-19(24-12-9-21-10-13-24)26(16)14-15-7-5-4-6-8-15/h1-5,7-10,26H,6,11-16H2,(H,28,32,33);4-8,21H,3,9-14H2,1-2H3
InChIKeyJAMYRGAPFZESGT-UHFFFAOYSA-N
XLogP3.15
TPSA165.04 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.88
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-benzyl-8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-1-propylpurine-2,6-dione
CID 10282141
8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(3-phenylpropyl)purine-2,6-dione
CID 139979565
8-(1,4-diazepan-1-yl)-7-[(2-iodophenyl)methyl]-3-methyl-1-(2-phenoxyethyl)purine-2,6-dione
CID 10232398
3-benzyl-7-(2-phenylethyl)-8-piperazin-1-ylpurine-2,6-dione
CID 10113521
2-[(3-benzyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzonitrile
CID 10181799
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
8-(1,4-diazepan-1-yl)-7-[(2-ethynylphenyl)methyl]-3-methylpurine-2,6-dione
CID 89356853
2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide
CID 10187286
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-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
1,7-dibenzyl-3-methyl-8-morpholin-4-ylpurine-2,6-dione
CID 1307880

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2)n(C)c1=O.O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(N3CCCNCC3)n(Cc3ccccc3I)c12.
What is the InChIKey of 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?
The InChIKey is JAMYRGAPFZESGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25IN6O2.C20H26N6O2/c25-19-10-5-4-9-18(19)16-30-20-21(27-23(30)29-13-6-11-26-12-14-29)31(24(33)28-22(20)32)15-17-7-2-1-3-8-17;1-3-11-25-18(27)16-17(23(2)20(25)28)22-19(24-12-9-21-10-13-24)26(16)14-15-7-5-4-6-8-15/h1-5,7-10,26H,6,11-16H2,(H,28,32,33);4-8,21H,3,9-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 938.88 g/mol, XLogP of 3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158859780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).