8-bromo-1,3-dimethyl-9-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione

C17H19BrN8O3 — CID 55565821

IUPAC8-bromo-1,3-dimethyl-9-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2nc(Br)n(CC(=O)N3CCN(c4cnccn4)CC3)c2n(C)c1=O
InChIInChI=1S/C17H19BrN8O3/c1-22-14-13(15(28)23(2)17(22)29)21-16(18)26(14)10-12(27)25-7-5-24(6-8-25)11-9-19-3-4-20-11/h3-4,9H,5-8,10H2,1-2H3
InChIKeyHEMADOFYLYVWTQ-UHFFFAOYSA-N
MW463.30 g/mol
LogP-0.67
Rot. Bonds3

About 8-bromo-1,3-dimethyl-9-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione

8-bromo-1,3-dimethyl-9-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione (PubChem CID 55565821) has the molecular formula C17H19BrN8O3 and a molecular weight of 463.30 g/mol. Its IUPAC name is 8-bromo-1,3-dimethyl-9-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1,3-dimethyl-9-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione
PubChem CID55565821
Molecular FormulaC17H19BrN8O3
Molecular Weight463.30 g/mol
Exact Mass462.08
IUPAC Name8-bromo-1,3-dimethyl-9-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2nc(Br)n(CC(=O)N3CCN(c4cnccn4)CC3)c2n(C)c1=O
InChIInChI=1S/C17H19BrN8O3/c1-22-14-13(15(28)23(2)17(22)29)21-16(18)26(14)10-12(27)25-7-5-24(6-8-25)11-9-19-3-4-20-11/h3-4,9H,5-8,10H2,1-2H3
InChIKeyHEMADOFYLYVWTQ-UHFFFAOYSA-N
XLogP-0.67
TPSA111.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 8-bromo-1,3-dimethyl-9-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione 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 8-bromo-1,3-dimethyl-9-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione?
The IUPAC name of 8-bromo-1,3-dimethyl-9-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione (CID 55565821) is 8-bromo-1,3-dimethyl-9-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione.
What is the SMILES notation for 8-bromo-1,3-dimethyl-9-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione?
The canonical SMILES for 8-bromo-1,3-dimethyl-9-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione is Cn1c(=O)c2nc(Br)n(CC(=O)N3CCN(c4cnccn4)CC3)c2n(C)c1=O.
What is the InChIKey of 8-bromo-1,3-dimethyl-9-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione?
The InChIKey is HEMADOFYLYVWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN8O3/c1-22-14-13(15(28)23(2)17(22)29)21-16(18)26(14)10-12(27)25-7-5-24(6-8-25)11-9-19-3-4-20-11/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 8-bromo-1,3-dimethyl-9-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione?
8-bromo-1,3-dimethyl-9-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione has a molecular weight of 463.30 g/mol, XLogP of -0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,3-dimethyl-9-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]purine-2,6-dione is sourced from PubChem (CID 55565821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).