9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-methoxypurin-2-amine

C16H18BrN5O4 — CID 16735701

IUPAC9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-methoxypurin-2-amine
SMILESCOc1cc(Cn2cnc3c(OC)nc(N)nc32)c(Br)c(OC)c1OC
InChIInChI=1S/C16H18BrN5O4/c1-23-9-5-8(10(17)13(25-3)12(9)24-2)6-22-7-19-11-14(22)20-16(18)21-15(11)26-4/h5,7H,6H2,1-4H3,(H2,18,20,21)
InChIKeyJZSHGWXFKPGPOC-UHFFFAOYSA-N
MW424.26 g/mol
LogP2.25
Rot. Bonds6

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

9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-methoxypurin-2-amine (PubChem CID 16735701) has the molecular formula C16H18BrN5O4 and a molecular weight of 424.26 g/mol. Its IUPAC name is 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-methoxypurin-2-amine.

Molecular Properties

Compound Name9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-methoxypurin-2-amine
PubChem CID16735701
Molecular FormulaC16H18BrN5O4
Molecular Weight424.26 g/mol
Exact Mass423.05
IUPAC Name9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-methoxypurin-2-amine
SMILESCOc1cc(Cn2cnc3c(OC)nc(N)nc32)c(Br)c(OC)c1OC
InChIInChI=1S/C16H18BrN5O4/c1-23-9-5-8(10(17)13(25-3)12(9)24-2)6-22-7-19-11-14(22)20-16(18)21-15(11)26-4/h5,7H,6H2,1-4H3,(H2,18,20,21)
InChIKeyJZSHGWXFKPGPOC-UHFFFAOYSA-N
XLogP2.25
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
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]-6-methoxypurin-2-amine?
The IUPAC name of 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-methoxypurin-2-amine (CID 16735701) is 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-methoxypurin-2-amine.
What is the SMILES notation for 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-methoxypurin-2-amine?
The canonical SMILES for 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-methoxypurin-2-amine is COc1cc(Cn2cnc3c(OC)nc(N)nc32)c(Br)c(OC)c1OC.
What is the InChIKey of 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-methoxypurin-2-amine?
The InChIKey is JZSHGWXFKPGPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O4/c1-23-9-5-8(10(17)13(25-3)12(9)24-2)6-22-7-19-11-14(22)20-16(18)21-15(11)26-4/h5,7H,6H2,1-4H3,(H2,18,20,21).
What are the key properties of 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-methoxypurin-2-amine?
9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-methoxypurin-2-amine has a molecular weight of 424.26 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 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]-6-methoxypurin-2-amine is sourced from PubChem (CID 16735701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).