2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine

C18H12Cl4N8O — CID 158330316

IUPAC2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine
SMILESCOc1ccc(Cn2cnc3c(Cl)nc(Cl)nc32)cc1.Clc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C13H10Cl2N4O.C5H2Cl2N4/c1-20-9-4-2-8(3-5-9)6-19-7-16-10-11(14)17-13(15)18-12(10)19;6-3-2-4(9-1-8-2)11-5(7)10-3/h2-5,7H,6H2,1H3;1H,(H,8,9,10,11)
InChIKeyGPXPCHDWFRUBHD-UHFFFAOYSA-N
MW498.16 g/mol
LogP4.85
Rot. Bonds3

About 2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine

2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine (PubChem CID 158330316) has the molecular formula C18H12Cl4N8O and a molecular weight of 498.16 g/mol. Its IUPAC name is 2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine.

Molecular Properties

Compound Name2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine
PubChem CID158330316
Molecular FormulaC18H12Cl4N8O
Molecular Weight498.16 g/mol
Exact Mass495.99
IUPAC Name2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine
SMILESCOc1ccc(Cn2cnc3c(Cl)nc(Cl)nc32)cc1.Clc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C13H10Cl2N4O.C5H2Cl2N4/c1-20-9-4-2-8(3-5-9)6-19-7-16-10-11(14)17-13(15)18-12(10)19;6-3-2-4(9-1-8-2)11-5(7)10-3/h2-5,7H,6H2,1H3;1H,(H,8,9,10,11)
InChIKeyGPXPCHDWFRUBHD-UHFFFAOYSA-N
XLogP4.85
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.16
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2,6-dichloro-9-[(4-nitrophenyl)methyl]purine;2,6-dichloro-7H-purine
CID 158097191
4-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;4-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;2,6-dichloro-7H-purine;4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile;molecular bromine
CID 161355041
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
2,6-dichloro-7H-purine
CID 10750289
6-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purine;bromozinc(1+);2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;methanidylbenzene
CID 161311648
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
2-chloro-N-(4-methoxy-2,6-dimethylphenyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 56930431
9-[(4-methoxyphenyl)methyl]-2,6-dimethylpurine
CID 71171876
potassium;2,6-dichloro-7H-purine;hydride
CID 173320369
(9-benzyl-2-chloropurin-6-yl)-trimethylstannane;9-benzyl-2,6-dichloropurine
CID 161477758
2-chloro-9-[(3-methoxyphenyl)methyl]-N,N-dimethylpurin-6-amine
CID 3010194

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine?
The IUPAC name of 2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine (CID 158330316) is 2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine.
What is the SMILES notation for 2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine?
The canonical SMILES for 2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine is COc1ccc(Cn2cnc3c(Cl)nc(Cl)nc32)cc1.Clc1nc(Cl)c2[nH]cnc2n1.
What is the InChIKey of 2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine?
The InChIKey is GPXPCHDWFRUBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4O.C5H2Cl2N4/c1-20-9-4-2-8(3-5-9)6-19-7-16-10-11(14)17-13(15)18-12(10)19;6-3-2-4(9-1-8-2)11-5(7)10-3/h2-5,7H,6H2,1H3;1H,(H,8,9,10,11).
What are the key properties of 2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine?
2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine has a molecular weight of 498.16 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine is sourced from PubChem (CID 158330316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).