2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine

C18H18FN5 — CID 20593924

IUPAC2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine
SMILESCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC(C)(C)C)nc21
InChIInChI=1S/C18H18FN5/c1-18(2,3)9-8-13-21-15(20)14-17(22-13)24(4)16(23-14)11-6-5-7-12(19)10-11/h5-7,10H,1-4H3,(H2,20,21,22)
InChIKeyLNDQKQKDIFZRMO-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.15
Rot. Bonds1

About 2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine

2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine (PubChem CID 20593924) has the molecular formula C18H18FN5 and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine.

Molecular Properties

Compound Name2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine
PubChem CID20593924
Molecular FormulaC18H18FN5
Molecular Weight323.38 g/mol
Exact Mass323.15
IUPAC Name2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine
SMILESCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC(C)(C)C)nc21
InChIInChI=1S/C18H18FN5/c1-18(2,3)9-8-13-21-15(20)14-17(22-13)24(4)16(23-14)11-6-5-7-12(19)10-11/h5-7,10H,1-4H3,(H2,20,21,22)
InChIKeyLNDQKQKDIFZRMO-UHFFFAOYSA-N
XLogP3.15
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-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

Related Compounds

2-(3,3-diphenylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine
CID 22133797
1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol
CID 20593910
8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine
CID 91556629
3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol
CID 20593939
5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid
CID 22133893
8-(3-fluorophenyl)-9-methyl-2-[4-(trioxidanyl)but-1-ynyl]purin-6-amine
CID 20593965
4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride
CID 22133960
1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol
CID 20593876
1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol
CID 20593860
1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol
CID 20593919
1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
CID 22133905
4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol
CID 20593945

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine?
The IUPAC name of 2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine (CID 20593924) is 2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine.
What is the SMILES notation for 2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine?
The canonical SMILES for 2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine is Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC(C)(C)C)nc21.
What is the InChIKey of 2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine?
The InChIKey is LNDQKQKDIFZRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5/c1-18(2,3)9-8-13-21-15(20)14-17(22-13)24(4)16(23-14)11-6-5-7-12(19)10-11/h5-7,10H,1-4H3,(H2,20,21,22).
What are the key properties of 2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine?
2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine has a molecular weight of 323.38 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine is sourced from PubChem (CID 20593924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).