8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine

C13H9BrFN5O2 — CID 11508877

IUPAC8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine
SMILESNc1nc(F)nc2nc(Cc3cc4c(cc3Br)OCO4)[nH]c12
InChIInChI=1S/C13H9BrFN5O2/c14-6-3-8-7(21-4-22-8)1-5(6)2-9-17-10-11(16)19-13(15)20-12(10)18-9/h1,3H,2,4H2,(H3,16,17,18,19,20)
InChIKeyNCZUSALSTMUXOF-UHFFFAOYSA-N
MW366.15 g/mol
LogP2.16
Rot. Bonds2

About 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine

8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine (PubChem CID 11508877) has the molecular formula C13H9BrFN5O2 and a molecular weight of 366.15 g/mol. Its IUPAC name is 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine.

Molecular Properties

Compound Name8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine
PubChem CID11508877
Molecular FormulaC13H9BrFN5O2
Molecular Weight366.15 g/mol
Exact Mass364.99
IUPAC Name8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine
SMILESNc1nc(F)nc2nc(Cc3cc4c(cc3Br)OCO4)[nH]c12
InChIInChI=1S/C13H9BrFN5O2/c14-6-3-8-7(21-4-22-8)1-5(6)2-9-17-10-11(16)19-13(15)20-12(10)18-9/h1,3H,2,4H2,(H3,16,17,18,19,20)
InChIKeyNCZUSALSTMUXOF-UHFFFAOYSA-N
XLogP2.16
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.15
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine 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-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine?
The IUPAC name of 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine (CID 11508877) is 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine.
What is the SMILES notation for 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine?
The canonical SMILES for 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine is Nc1nc(F)nc2nc(Cc3cc4c(cc3Br)OCO4)[nH]c12.
What is the InChIKey of 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine?
The InChIKey is NCZUSALSTMUXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN5O2/c14-6-3-8-7(21-4-22-8)1-5(6)2-9-17-10-11(16)19-13(15)20-12(10)18-9/h1,3H,2,4H2,(H3,16,17,18,19,20).
What are the key properties of 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine?
8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine has a molecular weight of 366.15 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine is sourced from PubChem (CID 11508877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).