2-ethynyl-9-(2-methylpentan-3-yl)purin-6-amine

C13H17N5 — CID 130346422

IUPAC2-ethynyl-9-(2-methylpentan-3-yl)purin-6-amine
SMILESC#Cc1nc(N)c2ncn(C(CC)C(C)C)c2n1
InChIInChI=1S/C13H17N5/c1-5-9(8(3)4)18-7-15-11-12(14)16-10(6-2)17-13(11)18/h2,7-9H,5H2,1,3-4H3,(H2,14,16,17)
InChIKeyUZPANLKGMXVOOC-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.00
Rot. Bonds3

About 2-ethynyl-9-(2-methylpentan-3-yl)purin-6-amine

2-ethynyl-9-(2-methylpentan-3-yl)purin-6-amine (PubChem CID 130346422) has the molecular formula C13H17N5 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-ethynyl-9-(2-methylpentan-3-yl)purin-6-amine.

Molecular Properties

Compound Name2-ethynyl-9-(2-methylpentan-3-yl)purin-6-amine
PubChem CID130346422
Molecular FormulaC13H17N5
Molecular Weight243.31 g/mol
Exact Mass243.15
IUPAC Name2-ethynyl-9-(2-methylpentan-3-yl)purin-6-amine
SMILESC#Cc1nc(N)c2ncn(C(CC)C(C)C)c2n1
InChIInChI=1S/C13H17N5/c1-5-9(8(3)4)18-7-15-11-12(14)16-10(6-2)17-13(11)18/h2,7-9H,5H2,1,3-4H3,(H2,14,16,17)
InChIKeyUZPANLKGMXVOOC-UHFFFAOYSA-N
XLogP2.00
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethynyl-9-(2-methylpentan-3-yl)purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-9-(2-methylpentan-3-yl)purin-6-amine?
The IUPAC name of 2-ethynyl-9-(2-methylpentan-3-yl)purin-6-amine (CID 130346422) is 2-ethynyl-9-(2-methylpentan-3-yl)purin-6-amine.
What is the SMILES notation for 2-ethynyl-9-(2-methylpentan-3-yl)purin-6-amine?
The canonical SMILES for 2-ethynyl-9-(2-methylpentan-3-yl)purin-6-amine is C#Cc1nc(N)c2ncn(C(CC)C(C)C)c2n1.
What is the InChIKey of 2-ethynyl-9-(2-methylpentan-3-yl)purin-6-amine?
The InChIKey is UZPANLKGMXVOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5/c1-5-9(8(3)4)18-7-15-11-12(14)16-10(6-2)17-13(11)18/h2,7-9H,5H2,1,3-4H3,(H2,14,16,17).
What are the key properties of 2-ethynyl-9-(2-methylpentan-3-yl)purin-6-amine?
2-ethynyl-9-(2-methylpentan-3-yl)purin-6-amine has a molecular weight of 243.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-9-(2-methylpentan-3-yl)purin-6-amine is sourced from PubChem (CID 130346422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).