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

C28H22FN5 — CID 22133797

IUPAC2-(3,3-diphenylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine
SMILESCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC(C)(c3ccccc3)c3ccccc3)nc21
InChIInChI=1S/C28H22FN5/c1-28(20-11-5-3-6-12-20,21-13-7-4-8-14-21)17-16-23-31-25(30)24-27(32-23)34(2)26(33-24)19-10-9-15-22(29)18-19/h3-15,18H,1-2H3,(H2,30,31,32)
InChIKeyJTCFGUKBHNEJCW-UHFFFAOYSA-N
MW447.52 g/mol
LogP5.11
Rot. Bonds3

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

2-(3,3-diphenylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine (PubChem CID 22133797) has the molecular formula C28H22FN5 and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-(3,3-diphenylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine.

Molecular Properties

Compound Name2-(3,3-diphenylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine
PubChem CID22133797
Molecular FormulaC28H22FN5
Molecular Weight447.52 g/mol
Exact Mass447.19
IUPAC Name2-(3,3-diphenylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine
SMILESCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC(C)(c3ccccc3)c3ccccc3)nc21
InChIInChI=1S/C28H22FN5/c1-28(20-11-5-3-6-12-20,21-13-7-4-8-14-21)17-16-23-31-25(30)24-27(32-23)34(2)26(33-24)19-10-9-15-22(29)18-19/h3-15,18H,1-2H3,(H2,30,31,32)
InChIKeyJTCFGUKBHNEJCW-UHFFFAOYSA-N
XLogP5.11
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.52
LogP ≤ 55.11
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
8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine
CID 91556629
1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol
CID 20593910
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diphenylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine?
The IUPAC name of 2-(3,3-diphenylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine (CID 22133797) is 2-(3,3-diphenylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine.
What is the SMILES notation for 2-(3,3-diphenylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine?
The canonical SMILES for 2-(3,3-diphenylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine is Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC(C)(c3ccccc3)c3ccccc3)nc21.
What is the InChIKey of 2-(3,3-diphenylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine?
The InChIKey is JTCFGUKBHNEJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5/c1-28(20-11-5-3-6-12-20,21-13-7-4-8-14-21)17-16-23-31-25(30)24-27(32-23)34(2)26(33-24)19-10-9-15-22(29)18-19/h3-15,18H,1-2H3,(H2,30,31,32).
What are the key properties of 2-(3,3-diphenylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine?
2-(3,3-diphenylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine has a molecular weight of 447.52 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diphenylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine is sourced from PubChem (CID 22133797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).