4-[2-(8-bromo-9-ethyl-6-hydrazinylpurin-2-yl)ethyl]benzene-1,2-diol

C15H17BrN6O2 — CID 69337421

IUPAC4-[2-(8-bromo-9-ethyl-6-hydrazinylpurin-2-yl)ethyl]benzene-1,2-diol
SMILESCCn1c(Br)nc2c(NN)nc(CCc3ccc(O)c(O)c3)nc21
InChIInChI=1S/C15H17BrN6O2/c1-2-22-14-12(20-15(22)16)13(21-17)18-11(19-14)6-4-8-3-5-9(23)10(24)7-8/h3,5,7,23-24H,2,4,6,17H2,1H3,(H,18,19,21)
InChIKeyOGKDEOJTPHJYML-UHFFFAOYSA-N
MW393.25 g/mol
LogP2.09
Rot. Bonds5

About 4-[2-(8-bromo-9-ethyl-6-hydrazinylpurin-2-yl)ethyl]benzene-1,2-diol

4-[2-(8-bromo-9-ethyl-6-hydrazinylpurin-2-yl)ethyl]benzene-1,2-diol (PubChem CID 69337421) has the molecular formula C15H17BrN6O2 and a molecular weight of 393.25 g/mol. Its IUPAC name is 4-[2-(8-bromo-9-ethyl-6-hydrazinylpurin-2-yl)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(8-bromo-9-ethyl-6-hydrazinylpurin-2-yl)ethyl]benzene-1,2-diol
PubChem CID69337421
Molecular FormulaC15H17BrN6O2
Molecular Weight393.25 g/mol
Exact Mass392.06
IUPAC Name4-[2-(8-bromo-9-ethyl-6-hydrazinylpurin-2-yl)ethyl]benzene-1,2-diol
SMILESCCn1c(Br)nc2c(NN)nc(CCc3ccc(O)c(O)c3)nc21
InChIInChI=1S/C15H17BrN6O2/c1-2-22-14-12(20-15(22)16)13(21-17)18-11(19-14)6-4-8-3-5-9(23)10(24)7-8/h3,5,7,23-24H,2,4,6,17H2,1H3,(H,18,19,21)
InChIKeyOGKDEOJTPHJYML-UHFFFAOYSA-N
XLogP2.09
TPSA122.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-(8-bromo-9-ethyl-6-hydrazinylpurin-2-yl)ethyl]benzene-1,2-diol 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 4-[2-(8-bromo-9-ethyl-6-hydrazinylpurin-2-yl)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-(8-bromo-9-ethyl-6-hydrazinylpurin-2-yl)ethyl]benzene-1,2-diol (CID 69337421) is 4-[2-(8-bromo-9-ethyl-6-hydrazinylpurin-2-yl)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(8-bromo-9-ethyl-6-hydrazinylpurin-2-yl)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(8-bromo-9-ethyl-6-hydrazinylpurin-2-yl)ethyl]benzene-1,2-diol is CCn1c(Br)nc2c(NN)nc(CCc3ccc(O)c(O)c3)nc21.
What is the InChIKey of 4-[2-(8-bromo-9-ethyl-6-hydrazinylpurin-2-yl)ethyl]benzene-1,2-diol?
The InChIKey is OGKDEOJTPHJYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN6O2/c1-2-22-14-12(20-15(22)16)13(21-17)18-11(19-14)6-4-8-3-5-9(23)10(24)7-8/h3,5,7,23-24H,2,4,6,17H2,1H3,(H,18,19,21).
What are the key properties of 4-[2-(8-bromo-9-ethyl-6-hydrazinylpurin-2-yl)ethyl]benzene-1,2-diol?
4-[2-(8-bromo-9-ethyl-6-hydrazinylpurin-2-yl)ethyl]benzene-1,2-diol has a molecular weight of 393.25 g/mol, XLogP of 2.09, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-bromo-9-ethyl-6-hydrazinylpurin-2-yl)ethyl]benzene-1,2-diol is sourced from PubChem (CID 69337421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).