9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurin-2-amine

C13H9BrClN5O2 — CID 155807168

IUPAC9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurin-2-amine
SMILESNc1nc(Cl)c2ncn(Cc3cc4c(cc3Br)OCO4)c2n1
InChIInChI=1S/C13H9BrClN5O2/c14-7-2-9-8(21-5-22-9)1-6(7)3-20-4-17-10-11(15)18-13(16)19-12(10)20/h1-2,4H,3,5H2,(H2,16,18,19)
InChIKeyRQADLKGXUPIZTQ-UHFFFAOYSA-N
MW382.61 g/mol
LogP2.60
Rot. Bonds2

About 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurin-2-amine

9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurin-2-amine (PubChem CID 155807168) has the molecular formula C13H9BrClN5O2 and a molecular weight of 382.61 g/mol. Its IUPAC name is 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurin-2-amine.

Molecular Properties

Compound Name9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurin-2-amine
PubChem CID155807168
Molecular FormulaC13H9BrClN5O2
Molecular Weight382.61 g/mol
Exact Mass380.96
IUPAC Name9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurin-2-amine
SMILESNc1nc(Cl)c2ncn(Cc3cc4c(cc3Br)OCO4)c2n1
InChIInChI=1S/C13H9BrClN5O2/c14-7-2-9-8(21-5-22-9)1-6(7)3-20-4-17-10-11(15)18-13(16)19-12(10)20/h1-2,4H,3,5H2,(H2,16,18,19)
InChIKeyRQADLKGXUPIZTQ-UHFFFAOYSA-N
XLogP2.60
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.61
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurin-2-amine?
The IUPAC name of 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurin-2-amine (CID 155807168) is 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurin-2-amine.
What is the SMILES notation for 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurin-2-amine?
The canonical SMILES for 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurin-2-amine is Nc1nc(Cl)c2ncn(Cc3cc4c(cc3Br)OCO4)c2n1.
What is the InChIKey of 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurin-2-amine?
The InChIKey is RQADLKGXUPIZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN5O2/c14-7-2-9-8(21-5-22-9)1-6(7)3-20-4-17-10-11(15)18-13(16)19-12(10)20/h1-2,4H,3,5H2,(H2,16,18,19).
What are the key properties of 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurin-2-amine?
9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurin-2-amine has a molecular weight of 382.61 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-chloropurin-2-amine is sourced from PubChem (CID 155807168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).