2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7H-purin-8-one

C15H15BrClN5O4 — CID 24782843

IUPAC2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7H-purin-8-one
SMILESCOc1cc(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)c(Br)c(OC)c1OC
InChIInChI=1S/C15H15BrClN5O4/c1-24-7-4-6(8(16)11(26-3)10(7)25-2)5-22-13-9(19-15(22)23)12(17)20-14(18)21-13/h4H,5H2,1-3H3,(H,19,23)(H2,18,20,21)
InChIKeyKGYFMMLCPMNIJL-UHFFFAOYSA-N
MW444.67 g/mol
LogP2.19
Rot. Bonds5

About 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7H-purin-8-one

2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7H-purin-8-one (PubChem CID 24782843) has the molecular formula C15H15BrClN5O4 and a molecular weight of 444.67 g/mol. Its IUPAC name is 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7H-purin-8-one.

Molecular Properties

Compound Name2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7H-purin-8-one
PubChem CID24782843
Molecular FormulaC15H15BrClN5O4
Molecular Weight444.67 g/mol
Exact Mass443.00
IUPAC Name2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7H-purin-8-one
SMILESCOc1cc(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)c(Br)c(OC)c1OC
InChIInChI=1S/C15H15BrClN5O4/c1-24-7-4-6(8(16)11(26-3)10(7)25-2)5-22-13-9(19-15(22)23)12(17)20-14(18)21-13/h4H,5H2,1-3H3,(H,19,23)(H2,18,20,21)
InChIKeyKGYFMMLCPMNIJL-UHFFFAOYSA-N
XLogP2.19
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.67
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7H-purin-8-one?
The IUPAC name of 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7H-purin-8-one (CID 24782843) is 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7H-purin-8-one.
What is the SMILES notation for 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7H-purin-8-one?
The canonical SMILES for 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7H-purin-8-one is COc1cc(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)c(Br)c(OC)c1OC.
What is the InChIKey of 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7H-purin-8-one?
The InChIKey is KGYFMMLCPMNIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN5O4/c1-24-7-4-6(8(16)11(26-3)10(7)25-2)5-22-13-9(19-15(22)23)12(17)20-14(18)21-13/h4H,5H2,1-3H3,(H,19,23)(H2,18,20,21).
What are the key properties of 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7H-purin-8-one?
2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7H-purin-8-one has a molecular weight of 444.67 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2-bromo-3,4,5-trimethoxyphenyl)methyl]-6-chloro-7H-purin-8-one is sourced from PubChem (CID 24782843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).