8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine

C13H11N5O2 — CID 171714313

IUPAC8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine
SMILESNc1ncnc2nc(Cc3ccc4c(c3)OCO4)[nH]c12
InChIInChI=1S/C13H11N5O2/c14-12-11-13(16-5-15-12)18-10(17-11)4-7-1-2-8-9(3-7)20-6-19-8/h1-3,5H,4,6H2,(H3,14,15,16,17,18)
InChIKeyVFDGORRIVDEKML-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.25
Rot. Bonds2

About 8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine

8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine (PubChem CID 171714313) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine
PubChem CID171714313
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine
SMILESNc1ncnc2nc(Cc3ccc4c(c3)OCO4)[nH]c12
InChIInChI=1S/C13H11N5O2/c14-12-11-13(16-5-15-12)18-10(17-11)4-7-1-2-8-9(3-7)20-6-19-8/h1-3,5H,4,6H2,(H3,14,15,16,17,18)
InChIKeyVFDGORRIVDEKML-UHFFFAOYSA-N
XLogP1.25
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(3-bromophenyl)methyl]-7H-purin-6-amine
CID 114608290
8-benzyl-7H-purin-6-amine;ethane
CID 144791619
8-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-7H-purin-6-amine;8-[3-(1,3-dioxolan-4-ylidene)propyl]-7H-purine-2,6-diamine
CID 68879151
8-(2,3-dihydro-1-benzofuran-6-ylmethyl)-7H-purine-2,6-diamine
CID 67116919
6-[3-(1,3-benzodioxol-5-yl)propyl]quinazolin-4-amine
CID 123826343
8-[(6-chloro-1,3-benzodioxol-5-yl)sulfanyl]-7H-purin-6-amine
CID 69235446
8-(4-phenylbutyl)-7H-purin-6-amine
CID 4019685
2-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 18629153
8-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoro-7H-purin-6-amine
CID 11508877
4-(1,3-benzodioxol-5-ylmethyl)pyrimidine
CID 91734828
4-(1,3-benzodioxol-5-ylmethoxy)-6-chloropyrimidin-5-amine
CID 63021904
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22542600

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine?
The IUPAC name of 8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine (CID 171714313) is 8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine.
What is the SMILES notation for 8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine?
The canonical SMILES for 8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine is Nc1ncnc2nc(Cc3ccc4c(c3)OCO4)[nH]c12.
What is the InChIKey of 8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine?
The InChIKey is VFDGORRIVDEKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c14-12-11-13(16-5-15-12)18-10(17-11)4-7-1-2-8-9(3-7)20-6-19-8/h1-3,5H,4,6H2,(H3,14,15,16,17,18).
What are the key properties of 8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine?
8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine has a molecular weight of 269.26 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-ylmethyl)-7H-purin-6-amine is sourced from PubChem (CID 171714313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).