3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol

C15H12FN5O — CID 20593939

IUPAC3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol
SMILESCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CCO)nc21
InChIInChI=1S/C15H12FN5O/c1-21-14(9-4-2-5-10(16)8-9)20-12-13(17)18-11(6-3-7-22)19-15(12)21/h2,4-5,8,22H,7H2,1H3,(H2,17,18,19)
InChIKeyCAAVWMHJOZZFCT-UHFFFAOYSA-N
MW297.29 g/mol
LogP1.10
Rot. Bonds1

About 3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol

3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol (PubChem CID 20593939) has the molecular formula C15H12FN5O and a molecular weight of 297.29 g/mol. Its IUPAC name is 3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol
PubChem CID20593939
Molecular FormulaC15H12FN5O
Molecular Weight297.29 g/mol
Exact Mass297.10
IUPAC Name3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol
SMILESCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CCO)nc21
InChIInChI=1S/C15H12FN5O/c1-21-14(9-4-2-5-10(16)8-9)20-12-13(17)18-11(6-3-7-22)19-15(12)21/h2,4-5,8,22H,7H2,1H3,(H2,17,18,19)
InChIKeyCAAVWMHJOZZFCT-UHFFFAOYSA-N
XLogP1.10
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol 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 3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol (CID 20593939) is 3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol is Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CCO)nc21.
What is the InChIKey of 3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol?
The InChIKey is CAAVWMHJOZZFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O/c1-21-14(9-4-2-5-10(16)8-9)20-12-13(17)18-11(6-3-7-22)19-15(12)21/h2,4-5,8,22H,7H2,1H3,(H2,17,18,19).
What are the key properties of 3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol?
3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol has a molecular weight of 297.29 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol is sourced from PubChem (CID 20593939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).