6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene

C40H34BrCl3N8O2Zn — CID 161311648

IUPAC6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene
SMILESCOc1ccc(Cn2cnc3c(Cc4ccccc4)nc(Cl)nc32)cc1.COc1ccc(Cn2cnc3c(Cl)nc(Cl)nc32)cc1.[CH2-]c1ccccc1.[Zn+]Br
InChIInChI=1S/C20H17ClN4O.C13H10Cl2N4O.C7H7.BrH.Zn/c1-26-16-9-7-15(8-10-16)12-25-13-22-18-17(23-20(21)24-19(18)25)11-14-5-3-2-4-6-14;1-20-9-4-2-8(3-5-9)6-19-7-16-10-11(14)17-13(15)18-12(10)19;1-7-5-3-2-4-6-7;;/h2-10,13H,11-12H2,1H3;2-5,7H,6H2,1H3;2-6H,1H2;1H;/q;;-1;;+2/p-1
InChIKeyVIYUVPXLCHGSRL-UHFFFAOYSA-M
MW910.42 g/mol
LogP10.03
Rot. Bonds8

About 6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene

6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene (PubChem CID 161311648) has the molecular formula C40H34BrCl3N8O2Zn and a molecular weight of 910.42 g/mol. Its IUPAC name is 6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene.

Molecular Properties

Compound Name6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene
PubChem CID161311648
Molecular FormulaC40H34BrCl3N8O2Zn
Molecular Weight910.42 g/mol
Exact Mass906.03
IUPAC Name6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene
SMILESCOc1ccc(Cn2cnc3c(Cc4ccccc4)nc(Cl)nc32)cc1.COc1ccc(Cn2cnc3c(Cl)nc(Cl)nc32)cc1.[CH2-]c1ccccc1.[Zn+]Br
InChIInChI=1S/C20H17ClN4O.C13H10Cl2N4O.C7H7.BrH.Zn/c1-26-16-9-7-15(8-10-16)12-25-13-22-18-17(23-20(21)24-19(18)25)11-14-5-3-2-4-6-14;1-20-9-4-2-8(3-5-9)6-19-7-16-10-11(14)17-13(15)18-12(10)19;1-7-5-3-2-4-6-7;;/h2-10,13H,11-12H2,1H3;2-5,7H,6H2,1H3;2-6H,1H2;1H;/q;;-1;;+2/p-1
InChIKeyVIYUVPXLCHGSRL-UHFFFAOYSA-M
XLogP10.03
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.42
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,9-dibenzyl-2-chloropurine
CID 11759453
(9-benzyl-2-chloropurin-6-yl)methanol
CID 11601518
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
(9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine
CID 161477758
2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine
CID 158330316
2,6-dichloro-9-[(4-methoxy-3-methylphenyl)methyl]purine
CID 11151441
6-chloro-N-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methyl]-N-methylpurin-2-amine
CID 87838666
2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine
CID 3010194
methyl (1E)-N-[3-benzyl-5-[(4-methoxyphenyl)methyl]imidazol-4-yl]methanimidate
CID 11809821
2-chloro-N-(4-methoxy-2,6-dimethylphenyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 56930431
3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole
CID 141167246
9-[(4-methoxyphenyl)methyl]-2,6-dimethylpurine
CID 71171876

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene?
The IUPAC name of 6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene (CID 161311648) is 6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene.
What is the SMILES notation for 6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene?
The canonical SMILES for 6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene is COc1ccc(Cn2cnc3c(Cc4ccccc4)nc(Cl)nc32)cc1.COc1ccc(Cn2cnc3c(Cl)nc(Cl)nc32)cc1.[CH2-]c1ccccc1.[Zn+]Br.
What is the InChIKey of 6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene?
The InChIKey is VIYUVPXLCHGSRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17ClN4O.C13H10Cl2N4O.C7H7.BrH.Zn/c1-26-16-9-7-15(8-10-16)12-25-13-22-18-17(23-20(21)24-19(18)25)11-14-5-3-2-4-6-14;1-20-9-4-2-8(3-5-9)6-19-7-16-10-11(14)17-13(15)18-12(10)19;1-7-5-3-2-4-6-7;;/h2-10,13H,11-12H2,1H3;2-5,7H,6H2,1H3;2-6H,1H2;1H;/q;;-1;;+2/p-1.
What are the key properties of 6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene?
6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene has a molecular weight of 910.42 g/mol, XLogP of 10.03, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene is sourced from PubChem (CID 161311648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).