9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]purine-2,6-diamine

C15H17BrN6O3 — CID 16735064

IUPAC9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]purine-2,6-diamine
SMILESCOc1cc(Cn2cnc3c(N)nc(N)nc32)c(Br)c(OC)c1OC
InChIInChI=1S/C15H17BrN6O3/c1-23-8-4-7(9(16)12(25-3)11(8)24-2)5-22-6-19-10-13(17)20-15(18)21-14(10)22/h4,6H,5H2,1-3H3,(H4,17,18,20,21)
InChIKeyCDZXHWVIZVEVSV-UHFFFAOYSA-N
MW409.24 g/mol
LogP1.83
Rot. Bonds5

About 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]purine-2,6-diamine

9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]purine-2,6-diamine (PubChem CID 16735064) has the molecular formula C15H17BrN6O3 and a molecular weight of 409.24 g/mol. Its IUPAC name is 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]purine-2,6-diamine.

Molecular Properties

Compound Name9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]purine-2,6-diamine
PubChem CID16735064
Molecular FormulaC15H17BrN6O3
Molecular Weight409.24 g/mol
Exact Mass408.05
IUPAC Name9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]purine-2,6-diamine
SMILESCOc1cc(Cn2cnc3c(N)nc(N)nc32)c(Br)c(OC)c1OC
InChIInChI=1S/C15H17BrN6O3/c1-23-8-4-7(9(16)12(25-3)11(8)24-2)5-22-6-19-10-13(17)20-15(18)21-14(10)22/h4,6H,5H2,1-3H3,(H4,17,18,20,21)
InChIKeyCDZXHWVIZVEVSV-UHFFFAOYSA-N
XLogP1.83
TPSA123.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]purine-2,6-diamine?
The IUPAC name of 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]purine-2,6-diamine (CID 16735064) is 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]purine-2,6-diamine.
What is the SMILES notation for 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]purine-2,6-diamine?
The canonical SMILES for 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]purine-2,6-diamine is COc1cc(Cn2cnc3c(N)nc(N)nc32)c(Br)c(OC)c1OC.
What is the InChIKey of 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]purine-2,6-diamine?
The InChIKey is CDZXHWVIZVEVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN6O3/c1-23-8-4-7(9(16)12(25-3)11(8)24-2)5-22-6-19-10-13(17)20-15(18)21-14(10)22/h4,6H,5H2,1-3H3,(H4,17,18,20,21).
What are the key properties of 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]purine-2,6-diamine?
9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]purine-2,6-diamine has a molecular weight of 409.24 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]purine-2,6-diamine is sourced from PubChem (CID 16735064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).