8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine

C20H14FN5 — CID 91556629

IUPAC8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine
SMILESCn1c(-c2cccc(F)c2)nc2c(N)nc(C#Cc3ccccc3)nc21
InChIInChI=1S/C20H14FN5/c1-26-19(14-8-5-9-15(21)12-14)25-17-18(22)23-16(24-20(17)26)11-10-13-6-3-2-4-7-13/h2-9,12H,1H3,(H2,22,23,24)
InChIKeyZXBXWSIQLPJZBB-UHFFFAOYSA-N
MW343.37 g/mol
LogP3.15
Rot. Bonds1

About 8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine

8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine (PubChem CID 91556629) has the molecular formula C20H14FN5 and a molecular weight of 343.37 g/mol. Its IUPAC name is 8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine.

Molecular Properties

Compound Name8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine
PubChem CID91556629
Molecular FormulaC20H14FN5
Molecular Weight343.37 g/mol
Exact Mass343.12
IUPAC Name8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine
SMILESCn1c(-c2cccc(F)c2)nc2c(N)nc(C#Cc3ccccc3)nc21
InChIInChI=1S/C20H14FN5/c1-26-19(14-8-5-9-15(21)12-14)25-17-18(22)23-16(24-20(17)26)11-10-13-6-3-2-4-7-13/h2-9,12H,1H3,(H2,22,23,24)
InChIKeyZXBXWSIQLPJZBB-UHFFFAOYSA-N
XLogP3.15
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine
CID 20593924
2-(3,3-diphenylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine
CID 22133797
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
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-[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
2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid
CID 22133910
1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
CID 22133905
2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide
CID 23579509

Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine?
The IUPAC name of 8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine (CID 91556629) is 8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine.
What is the SMILES notation for 8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine?
The canonical SMILES for 8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine is Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#Cc3ccccc3)nc21.
What is the InChIKey of 8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine?
The InChIKey is ZXBXWSIQLPJZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN5/c1-26-19(14-8-5-9-15(21)12-14)25-17-18(22)23-16(24-20(17)26)11-10-13-6-3-2-4-7-13/h2-9,12H,1H3,(H2,22,23,24).
What are the key properties of 8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine?
8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine has a molecular weight of 343.37 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 8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine is sourced from PubChem (CID 91556629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).