9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine

C15H16BrN5O2S — CID 68521023

IUPAC9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2C(C)Br)c1
InChIInChI=1S/C15H16BrN5O2S/c1-8(16)21-14-12(13(17)18-7-19-14)20-15(21)24-11-6-9(22-2)4-5-10(11)23-3/h4-8H,1-3H3,(H2,17,18,19)
InChIKeyVKWXVOXZAGAXEK-UHFFFAOYSA-N
MW410.30 g/mol
LogP3.49
Rot. Bonds5

About 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine

9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine (PubChem CID 68521023) has the molecular formula C15H16BrN5O2S and a molecular weight of 410.30 g/mol. Its IUPAC name is 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine.

Molecular Properties

Compound Name9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine
PubChem CID68521023
Molecular FormulaC15H16BrN5O2S
Molecular Weight410.30 g/mol
Exact Mass409.02
IUPAC Name9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine
SMILESCOc1ccc(OC)c(Sc2nc3c(N)ncnc3n2C(C)Br)c1
InChIInChI=1S/C15H16BrN5O2S/c1-8(16)21-14-12(13(17)18-7-19-14)20-15(21)24-11-6-9(22-2)4-5-10(11)23-3/h4-8H,1-3H3,(H2,17,18,19)
InChIKeyVKWXVOXZAGAXEK-UHFFFAOYSA-N
XLogP3.49
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 87783797
CID 87783797
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[2-(propylamino)ethyl]purin-6-amine
CID 16738429
8-(2,5-dimethoxyphenyl)sulfanyl-9-(2-phenylbutyl)purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-(2-phenylbutyl)-7H-purin-6-imine
CID 162140973
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(4-chloro-2-fluorophenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3-fluorophenyl)ethyl]purin-6-amine
CID 87482763
N-[2-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]ethyl]-N-(2-methylpropyl)methanesulfonamide
CID 71176954
9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine
CID 161425676
8-(2-iodo-5-methoxyphenyl)sulfanyl-9-[3-(propylamino)propyl]purin-6-amine
CID 16737867
N-[2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]methanesulfonamide
CID 16737712
N-[3-[6-amino-8-(2-ethynyl-5-methoxyphenyl)sulfanylpurin-9-yl]propyl]methanesulfonamide
CID 122667828
8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3,5-dimethylphenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-(3,5-dimethylphenyl)ethyl]-7H-purin-6-imine
CID 159280060
4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol
CID 158617147
6-[6-amino-8-(5-methoxy-2-methylphenyl)sulfanylpurin-9-yl]-N-hydroxyhexanamide
CID 145477727

Frequently Asked Questions

What is the IUPAC name of 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine?
The IUPAC name of 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine (CID 68521023) is 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine.
What is the SMILES notation for 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine?
The canonical SMILES for 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine is COc1ccc(OC)c(Sc2nc3c(N)ncnc3n2C(C)Br)c1.
What is the InChIKey of 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine?
The InChIKey is VKWXVOXZAGAXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O2S/c1-8(16)21-14-12(13(17)18-7-19-14)20-15(21)24-11-6-9(22-2)4-5-10(11)23-3/h4-8H,1-3H3,(H2,17,18,19).
What are the key properties of 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine?
9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine has a molecular weight of 410.30 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine is sourced from PubChem (CID 68521023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).