9-butyl-6-ethynoxypurin-2-amine

C11H13N5O — CID 167178851

IUPAC9-butyl-6-ethynoxypurin-2-amine
SMILESC#COc1nc(N)nc2c1ncn2CCCC
InChIInChI=1S/C11H13N5O/c1-3-5-6-16-7-13-8-9(16)14-11(12)15-10(8)17-4-2/h2,7H,3,5-6H2,1H3,(H2,12,14,15)
InChIKeyZIMRGVUTCAJXST-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.18
Rot. Bonds4

About 9-butyl-6-ethynoxypurin-2-amine

9-butyl-6-ethynoxypurin-2-amine (PubChem CID 167178851) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is 9-butyl-6-ethynoxypurin-2-amine.

Molecular Properties

Compound Name9-butyl-6-ethynoxypurin-2-amine
PubChem CID167178851
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC Name9-butyl-6-ethynoxypurin-2-amine
SMILESC#COc1nc(N)nc2c1ncn2CCCC
InChIInChI=1S/C11H13N5O/c1-3-5-6-16-7-13-8-9(16)14-11(12)15-10(8)17-4-2/h2,7H,3,5-6H2,1H3,(H2,12,14,15)
InChIKeyZIMRGVUTCAJXST-UHFFFAOYSA-N
XLogP1.18
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-6-ethynoxypurin-2-amine?
The IUPAC name of 9-butyl-6-ethynoxypurin-2-amine (CID 167178851) is 9-butyl-6-ethynoxypurin-2-amine.
What is the SMILES notation for 9-butyl-6-ethynoxypurin-2-amine?
The canonical SMILES for 9-butyl-6-ethynoxypurin-2-amine is C#COc1nc(N)nc2c1ncn2CCCC.
What is the InChIKey of 9-butyl-6-ethynoxypurin-2-amine?
The InChIKey is ZIMRGVUTCAJXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O/c1-3-5-6-16-7-13-8-9(16)14-11(12)15-10(8)17-4-2/h2,7H,3,5-6H2,1H3,(H2,12,14,15).
What are the key properties of 9-butyl-6-ethynoxypurin-2-amine?
9-butyl-6-ethynoxypurin-2-amine has a molecular weight of 231.26 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-6-ethynoxypurin-2-amine is sourced from PubChem (CID 167178851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).