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

C15H15BrClN5O3 — CID 11396254

IUPAC9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropurin-2-amine
SMILESCOc1cc(Cn2cnc3c(Cl)nc(N)nc32)c(Br)c(OC)c1OC
InChIInChI=1S/C15H15BrClN5O3/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,(H2,18,20,21)
InChIKeyPFLBIBKFAHQQGR-UHFFFAOYSA-N
MW428.67 g/mol
LogP2.90
Rot. Bonds5

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

9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropurin-2-amine (PubChem CID 11396254) has the molecular formula C15H15BrClN5O3 and a molecular weight of 428.67 g/mol. Its IUPAC name is 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropurin-2-amine.

Molecular Properties

Compound Name9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropurin-2-amine
PubChem CID11396254
Molecular FormulaC15H15BrClN5O3
Molecular Weight428.67 g/mol
Exact Mass427.00
IUPAC Name9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropurin-2-amine
SMILESCOc1cc(Cn2cnc3c(Cl)nc(N)nc32)c(Br)c(OC)c1OC
InChIInChI=1S/C15H15BrClN5O3/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,(H2,18,20,21)
InChIKeyPFLBIBKFAHQQGR-UHFFFAOYSA-N
XLogP2.90
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.67
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropurin-2-amine?
The IUPAC name of 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropurin-2-amine (CID 11396254) is 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropurin-2-amine.
What is the SMILES notation for 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropurin-2-amine?
The canonical SMILES for 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropurin-2-amine is COc1cc(Cn2cnc3c(Cl)nc(N)nc32)c(Br)c(OC)c1OC.
What is the InChIKey of 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropurin-2-amine?
The InChIKey is PFLBIBKFAHQQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN5O3/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,(H2,18,20,21).
What are the key properties of 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropurin-2-amine?
9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropurin-2-amine has a molecular weight of 428.67 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloropurin-2-amine is sourced from PubChem (CID 11396254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).