1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol

C19H20FN5O — CID 20593910

IUPAC1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol
SMILESCC(C)C(C)(O)C#Cc1nc(N)c2nc(-c3cccc(F)c3)n(C)c2n1
InChIInChI=1S/C19H20FN5O/c1-11(2)19(3,26)9-8-14-22-16(21)15-18(23-14)25(4)17(24-15)12-6-5-7-13(20)10-12/h5-7,10-11,26H,1-4H3,(H2,21,22,23)
InChIKeyHORZREMXDQKULK-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.51
Rot. Bonds2

About 1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol

1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol (PubChem CID 20593910) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol.

Molecular Properties

Compound Name1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol
PubChem CID20593910
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol
SMILESCC(C)C(C)(O)C#Cc1nc(N)c2nc(-c3cccc(F)c3)n(C)c2n1
InChIInChI=1S/C19H20FN5O/c1-11(2)19(3,26)9-8-14-22-16(21)15-18(23-14)25(4)17(24-15)12-6-5-7-13(20)10-12/h5-7,10-11,26H,1-4H3,(H2,21,22,23)
InChIKeyHORZREMXDQKULK-UHFFFAOYSA-N
XLogP2.51
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine
CID 91556629
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-(2-methylpropyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
CID 18515706
1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol
CID 20593876
1-[6-amino-9-methyl-8-(5-methylfuran-2-yl)purin-2-yl]-3-ethylpent-1-yn-3-ol
CID 20593919
4-[6-amino-8-(2,5-difluorophenyl)-9-propylpurin-2-yl]-2-methylbut-3-yn-2-ol
CID 20593945
1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol
CID 20593860

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol?
The IUPAC name of 1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol (CID 20593910) is 1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol.
What is the SMILES notation for 1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol?
The canonical SMILES for 1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol is CC(C)C(C)(O)C#Cc1nc(N)c2nc(-c3cccc(F)c3)n(C)c2n1.
What is the InChIKey of 1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol?
The InChIKey is HORZREMXDQKULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c1-11(2)19(3,26)9-8-14-22-16(21)15-18(23-14)25(4)17(24-15)12-6-5-7-13(20)10-12/h5-7,10-11,26H,1-4H3,(H2,21,22,23).
What are the key properties of 1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol?
1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol has a molecular weight of 353.40 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol is sourced from PubChem (CID 20593910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).