1-benzyl-8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-3,7-dimethylpurine-2,6-dione

C22H18BrN7O3 — CID 3432378

IUPAC1-benzyl-8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(/N=N/c2c(O)[nH]c3ccc(Br)cc23)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIInChI=1S/C22H18BrN7O3/c1-28-17-18(29(2)22(33)30(20(17)32)11-12-6-4-3-5-7-12)25-21(28)27-26-16-14-10-13(23)8-9-15(14)24-19(16)31/h3-10,24,31H,11H2,1-2H3/b27-26+
InChIKeyPFNRJHHDBXQJEK-CYYJNZCTSA-N
MW508.34 g/mol
LogP3.85
Rot. Bonds4

About 1-benzyl-8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-3,7-dimethylpurine-2,6-dione

1-benzyl-8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 3432378) has the molecular formula C22H18BrN7O3 and a molecular weight of 508.34 g/mol. Its IUPAC name is 1-benzyl-8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-3,7-dimethylpurine-2,6-dione
PubChem CID3432378
Molecular FormulaC22H18BrN7O3
Molecular Weight508.34 g/mol
Exact Mass507.07
IUPAC Name1-benzyl-8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(/N=N/c2c(O)[nH]c3ccc(Br)cc23)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIInChI=1S/C22H18BrN7O3/c1-28-17-18(29(2)22(33)30(20(17)32)11-12-6-4-3-5-7-12)25-21(28)27-26-16-14-10-13(23)8-9-15(14)24-19(16)31/h3-10,24,31H,11H2,1-2H3/b27-26+
InChIKeyPFNRJHHDBXQJEK-CYYJNZCTSA-N
XLogP3.85
TPSA122.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.34
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 5168177
1-benzyl-8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 132585713
8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-1,3-dimethylpurine-2,6-dione
CID 136793267
1-benzyl-8-(2-bromophenoxy)-3,7-dimethylpurine-2,6-dione
CID 2816244
8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 136793273
1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 135949622
3-ethyl-2-[(2-hydroxy-5-nitro-1H-indol-3-yl)diazenyl]quinazolin-4-one
CID 135839887
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 136915561
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
5-bromo-3-[(4,6-dianilino-1,3,5-triazin-2-yl)diazenyl]-1H-indol-2-ol
CID 137117422
7-[(2R)-2,3-dihydroxypropyl]-8-[(2-hydroxy-1H-indol-3-yl)diazenyl]-3-methylpurine-2,6-dione
CID 136765526

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-benzyl-8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-3,7-dimethylpurine-2,6-dione (CID 3432378) is 1-benzyl-8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-benzyl-8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-benzyl-8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-3,7-dimethylpurine-2,6-dione is Cn1c(/N=N/c2c(O)[nH]c3ccc(Br)cc23)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C.
What is the InChIKey of 1-benzyl-8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is PFNRJHHDBXQJEK-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H18BrN7O3/c1-28-17-18(29(2)22(33)30(20(17)32)11-12-6-4-3-5-7-12)25-21(28)27-26-16-14-10-13(23)8-9-15(14)24-19(16)31/h3-10,24,31H,11H2,1-2H3/b27-26+.
What are the key properties of 1-benzyl-8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-3,7-dimethylpurine-2,6-dione?
1-benzyl-8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 508.34 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 3432378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).