9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurine-2,8-diamine

C13H10BrClN6O2 — CID 162767097

IUPAC9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurine-2,8-diamine
SMILESNc1nc(Cl)c2nc(N)n(Cc3cc4c(cc3Br)OCO4)c2n1
InChIInChI=1S/C13H10BrClN6O2/c14-6-2-8-7(22-4-23-8)1-5(6)3-21-11-9(18-13(21)17)10(15)19-12(16)20-11/h1-2H,3-4H2,(H2,17,18)(H2,16,19,20)
InChIKeyFTFFKSRGYUMYQY-UHFFFAOYSA-N
MW397.62 g/mol
LogP2.18
Rot. Bonds2

About 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurine-2,8-diamine

9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurine-2,8-diamine (PubChem CID 162767097) has the molecular formula C13H10BrClN6O2 and a molecular weight of 397.62 g/mol. Its IUPAC name is 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurine-2,8-diamine.

Molecular Properties

Compound Name9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurine-2,8-diamine
PubChem CID162767097
Molecular FormulaC13H10BrClN6O2
Molecular Weight397.62 g/mol
Exact Mass395.97
IUPAC Name9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurine-2,8-diamine
SMILESNc1nc(Cl)c2nc(N)n(Cc3cc4c(cc3Br)OCO4)c2n1
InChIInChI=1S/C13H10BrClN6O2/c14-6-2-8-7(22-4-23-8)1-5(6)3-21-11-9(18-13(21)17)10(15)19-12(16)20-11/h1-2H,3-4H2,(H2,17,18)(H2,16,19,20)
InChIKeyFTFFKSRGYUMYQY-UHFFFAOYSA-N
XLogP2.18
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.62
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurine-2,8-diamine?
The IUPAC name of 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurine-2,8-diamine (CID 162767097) is 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurine-2,8-diamine.
What is the SMILES notation for 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurine-2,8-diamine?
The canonical SMILES for 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurine-2,8-diamine is Nc1nc(Cl)c2nc(N)n(Cc3cc4c(cc3Br)OCO4)c2n1.
What is the InChIKey of 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurine-2,8-diamine?
The InChIKey is FTFFKSRGYUMYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN6O2/c14-6-2-8-7(22-4-23-8)1-5(6)3-21-11-9(18-13(21)17)10(15)19-12(16)20-11/h1-2H,3-4H2,(H2,17,18)(H2,16,19,20).
What are the key properties of 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurine-2,8-diamine?
9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurine-2,8-diamine has a molecular weight of 397.62 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurine-2,8-diamine is sourced from PubChem (CID 162767097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).