8-bromo-6-chloro-9-[(3-chlorophenyl)methyl]purine

C12H7BrCl2N4 — CID 46914273

IUPAC8-bromo-6-chloro-9-[(3-chlorophenyl)methyl]purine
SMILESClc1cccc(Cn2c(Br)nc3c(Cl)ncnc32)c1
InChIInChI=1S/C12H7BrCl2N4/c13-12-18-9-10(15)16-6-17-11(9)19(12)5-7-2-1-3-8(14)4-7/h1-4,6H,5H2
InChIKeyBBMFBQBGLXRPBS-UHFFFAOYSA-N
MW358.03 g/mol
LogP3.94
Rot. Bonds2

About 8-bromo-6-chloro-9-[(3-chlorophenyl)methyl]purine

8-bromo-6-chloro-9-[(3-chlorophenyl)methyl]purine (PubChem CID 46914273) has the molecular formula C12H7BrCl2N4 and a molecular weight of 358.03 g/mol. Its IUPAC name is 8-bromo-6-chloro-9-[(3-chlorophenyl)methyl]purine.

Molecular Properties

Compound Name8-bromo-6-chloro-9-[(3-chlorophenyl)methyl]purine
PubChem CID46914273
Molecular FormulaC12H7BrCl2N4
Molecular Weight358.03 g/mol
Exact Mass355.92
IUPAC Name8-bromo-6-chloro-9-[(3-chlorophenyl)methyl]purine
SMILESClc1cccc(Cn2c(Br)nc3c(Cl)ncnc32)c1
InChIInChI=1S/C12H7BrCl2N4/c13-12-18-9-10(15)16-6-17-11(9)19(12)5-7-2-1-3-8(14)4-7/h1-4,6H,5H2
InChIKeyBBMFBQBGLXRPBS-UHFFFAOYSA-N
XLogP3.94
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.03
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-8-[6-chloro-9-[(4-fluorophenyl)methyl]purin-8-yl]-9-[(4-fluorophenyl)methyl]purine
CID 46914412
4-(9-benzyl-6-chloropurin-8-yl)phenol
CID 171791694
methyl (2S)-4-[3-chloro-4-[6-chloro-9-[(3-chlorophenyl)methyl]purin-8-yl]phenoxy]-2-methylbutanoate
CID 178028996
5-bromo-1-[(3-chlorophenyl)methyl]tetrazole
CID 82093565
6-chloro-8-ethyl-9-[(4-methoxyphenyl)methyl]purine
CID 22143694
6-chloro-9-(3-chlorophenyl)purine
CID 14322386
[3-[(3-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methanol
CID 71649911
3-[(6-chloropurin-9-yl)methyl]benzonitrile
CID 14022462
9-[(3-chlorophenyl)methyl]-6-(furan-2-yl)purine
CID 5270740
5-chloro-1-[(3-chlorophenyl)methyl]-6-fluorobenzimidazol-2-amine
CID 66078721
4-chloro-2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]benzimidazole
CID 104838055
6-[(3-chlorophenyl)methyl]-3-ethyl-1-methylimidazo[4,5-d]pyrazol-5-amine
CID 79299647

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-chloro-9-[(3-chlorophenyl)methyl]purine?
The IUPAC name of 8-bromo-6-chloro-9-[(3-chlorophenyl)methyl]purine (CID 46914273) is 8-bromo-6-chloro-9-[(3-chlorophenyl)methyl]purine.
What is the SMILES notation for 8-bromo-6-chloro-9-[(3-chlorophenyl)methyl]purine?
The canonical SMILES for 8-bromo-6-chloro-9-[(3-chlorophenyl)methyl]purine is Clc1cccc(Cn2c(Br)nc3c(Cl)ncnc32)c1.
What is the InChIKey of 8-bromo-6-chloro-9-[(3-chlorophenyl)methyl]purine?
The InChIKey is BBMFBQBGLXRPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrCl2N4/c13-12-18-9-10(15)16-6-17-11(9)19(12)5-7-2-1-3-8(14)4-7/h1-4,6H,5H2.
What are the key properties of 8-bromo-6-chloro-9-[(3-chlorophenyl)methyl]purine?
8-bromo-6-chloro-9-[(3-chlorophenyl)methyl]purine has a molecular weight of 358.03 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-chloro-9-[(3-chlorophenyl)methyl]purine is sourced from PubChem (CID 46914273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).