9-[(E)-but-2-enyl]-6-(furan-2-yl)purin-2-amine

C13H13N5O — CID 59834966

IUPAC9-[(E)-but-2-enyl]-6-(furan-2-yl)purin-2-amine
SMILESC/C=C/Cn1cnc2c(-c3ccco3)nc(N)nc21
InChIInChI=1S/C13H13N5O/c1-2-3-6-18-8-15-11-10(9-5-4-7-19-9)16-13(14)17-12(11)18/h2-5,7-8H,6H2,1H3,(H2,14,16,17)/b3-2+
InChIKeyORGHUFJZROGTOI-NSCUHMNNSA-N
MW255.28 g/mol
LogP2.24
Rot. Bonds3

About 9-[(E)-but-2-enyl]-6-(furan-2-yl)purin-2-amine

9-[(E)-but-2-enyl]-6-(furan-2-yl)purin-2-amine (PubChem CID 59834966) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 9-[(E)-but-2-enyl]-6-(furan-2-yl)purin-2-amine.

Molecular Properties

Compound Name9-[(E)-but-2-enyl]-6-(furan-2-yl)purin-2-amine
PubChem CID59834966
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name9-[(E)-but-2-enyl]-6-(furan-2-yl)purin-2-amine
SMILESC/C=C/Cn1cnc2c(-c3ccco3)nc(N)nc21
InChIInChI=1S/C13H13N5O/c1-2-3-6-18-8-15-11-10(9-5-4-7-19-9)16-13(14)17-12(11)18/h2-5,7-8H,6H2,1H3,(H2,14,16,17)/b3-2+
InChIKeyORGHUFJZROGTOI-NSCUHMNNSA-N
XLogP2.24
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(E)-but-2-enyl]-6-(furan-2-yl)purin-2-amine?
The IUPAC name of 9-[(E)-but-2-enyl]-6-(furan-2-yl)purin-2-amine (CID 59834966) is 9-[(E)-but-2-enyl]-6-(furan-2-yl)purin-2-amine.
What is the SMILES notation for 9-[(E)-but-2-enyl]-6-(furan-2-yl)purin-2-amine?
The canonical SMILES for 9-[(E)-but-2-enyl]-6-(furan-2-yl)purin-2-amine is C/C=C/Cn1cnc2c(-c3ccco3)nc(N)nc21.
What is the InChIKey of 9-[(E)-but-2-enyl]-6-(furan-2-yl)purin-2-amine?
The InChIKey is ORGHUFJZROGTOI-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H13N5O/c1-2-3-6-18-8-15-11-10(9-5-4-7-19-9)16-13(14)17-12(11)18/h2-5,7-8H,6H2,1H3,(H2,14,16,17)/b3-2+.
What are the key properties of 9-[(E)-but-2-enyl]-6-(furan-2-yl)purin-2-amine?
9-[(E)-but-2-enyl]-6-(furan-2-yl)purin-2-amine has a molecular weight of 255.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E)-but-2-enyl]-6-(furan-2-yl)purin-2-amine is sourced from PubChem (CID 59834966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).