7-butan-2-yl-N-(2,3-dimethylhexa-1,5-dien-3-yl)purin-6-amine

C17H25N5 — CID 143942032

IUPAC7-butan-2-yl-N-(2,3-dimethylhexa-1,5-dien-3-yl)purin-6-amine
SMILESC=CCC(C)(Nc1ncnc2ncn(C(C)CC)c12)C(=C)C
InChIInChI=1S/C17H25N5/c1-7-9-17(6,12(3)4)21-16-14-15(18-10-19-16)20-11-22(14)13(5)8-2/h7,10-11,13H,1,3,8-9H2,2,4-6H3,(H,18,19,21)
InChIKeyMAOUJLBGOAWDLX-UHFFFAOYSA-N
MW299.42 g/mol
LogP4.12
Rot. Bonds7

About 7-butan-2-yl-N-(2,3-dimethylhexa-1,5-dien-3-yl)purin-6-amine

7-butan-2-yl-N-(2,3-dimethylhexa-1,5-dien-3-yl)purin-6-amine (PubChem CID 143942032) has the molecular formula C17H25N5 and a molecular weight of 299.42 g/mol. Its IUPAC name is 7-butan-2-yl-N-(2,3-dimethylhexa-1,5-dien-3-yl)purin-6-amine.

Molecular Properties

Compound Name7-butan-2-yl-N-(2,3-dimethylhexa-1,5-dien-3-yl)purin-6-amine
PubChem CID143942032
Molecular FormulaC17H25N5
Molecular Weight299.42 g/mol
Exact Mass299.21
IUPAC Name7-butan-2-yl-N-(2,3-dimethylhexa-1,5-dien-3-yl)purin-6-amine
SMILESC=CCC(C)(Nc1ncnc2ncn(C(C)CC)c12)C(=C)C
InChIInChI=1S/C17H25N5/c1-7-9-17(6,12(3)4)21-16-14-15(18-10-19-16)20-11-22(14)13(5)8-2/h7,10-11,13H,1,3,8-9H2,2,4-6H3,(H,18,19,21)
InChIKeyMAOUJLBGOAWDLX-UHFFFAOYSA-N
XLogP4.12
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-butan-2-yl-N-(2,3-dimethylhexa-1,5-dien-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 7-butan-2-yl-N-(2,3-dimethylhexa-1,5-dien-3-yl)purin-6-amine?
The IUPAC name of 7-butan-2-yl-N-(2,3-dimethylhexa-1,5-dien-3-yl)purin-6-amine (CID 143942032) is 7-butan-2-yl-N-(2,3-dimethylhexa-1,5-dien-3-yl)purin-6-amine.
What is the SMILES notation for 7-butan-2-yl-N-(2,3-dimethylhexa-1,5-dien-3-yl)purin-6-amine?
The canonical SMILES for 7-butan-2-yl-N-(2,3-dimethylhexa-1,5-dien-3-yl)purin-6-amine is C=CCC(C)(Nc1ncnc2ncn(C(C)CC)c12)C(=C)C.
What is the InChIKey of 7-butan-2-yl-N-(2,3-dimethylhexa-1,5-dien-3-yl)purin-6-amine?
The InChIKey is MAOUJLBGOAWDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5/c1-7-9-17(6,12(3)4)21-16-14-15(18-10-19-16)20-11-22(14)13(5)8-2/h7,10-11,13H,1,3,8-9H2,2,4-6H3,(H,18,19,21).
What are the key properties of 7-butan-2-yl-N-(2,3-dimethylhexa-1,5-dien-3-yl)purin-6-amine?
7-butan-2-yl-N-(2,3-dimethylhexa-1,5-dien-3-yl)purin-6-amine has a molecular weight of 299.42 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-N-(2,3-dimethylhexa-1,5-dien-3-yl)purin-6-amine is sourced from PubChem (CID 143942032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).