2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid

C21H20FN5O3 — CID 22133910

IUPAC2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid
SMILESNc1nc(C#CC2(O)CCCCC2)nc2c1nc(-c1cccc(F)c1)n2CC(=O)O
InChIInChI=1S/C21H20FN5O3/c22-14-6-4-5-13(11-14)19-26-17-18(23)24-15(25-20(17)27(19)12-16(28)29)7-10-21(30)8-2-1-3-9-21/h4-6,11,30H,1-3,8-9,12H2,(H,28,29)(H2,23,24,25)
InChIKeyOGGMAEQMBURNFA-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.35
Rot. Bonds3

About 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid

2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid (PubChem CID 22133910) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid
PubChem CID22133910
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid
SMILESNc1nc(C#CC2(O)CCCCC2)nc2c1nc(-c1cccc(F)c1)n2CC(=O)O
InChIInChI=1S/C21H20FN5O3/c22-14-6-4-5-13(11-14)19-26-17-18(23)24-15(25-20(17)27(19)12-16(28)29)7-10-21(30)8-2-1-3-9-21/h4-6,11,30H,1-3,8-9,12H2,(H,28,29)(H2,23,24,25)
InChIKeyOGGMAEQMBURNFA-UHFFFAOYSA-N
XLogP2.35
TPSA127.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol
CID 20593876
1-[2-[6-amino-8-(3-fluorophenyl)-9-(2-methylpropyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
CID 18515706
1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
CID 22133945
3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide
CID 23579513
2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide
CID 23579509
1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol
CID 20593856
1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
CID 22133905
1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclobutan-1-ol
CID 20593855
4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride
CID 22133960
1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol
CID 20593860
5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid
CID 22133893
1-[2-[6-amino-8-(3-fluorophenyl)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol
CID 20593866

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid?
The IUPAC name of 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid (CID 22133910) is 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid.
What is the SMILES notation for 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid?
The canonical SMILES for 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid is Nc1nc(C#CC2(O)CCCCC2)nc2c1nc(-c1cccc(F)c1)n2CC(=O)O.
What is the InChIKey of 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid?
The InChIKey is OGGMAEQMBURNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c22-14-6-4-5-13(11-14)19-26-17-18(23)24-15(25-20(17)27(19)12-16(28)29)7-10-21(30)8-2-1-3-9-21/h4-6,11,30H,1-3,8-9,12H2,(H,28,29)(H2,23,24,25).
What are the key properties of 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid?
2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid has a molecular weight of 409.42 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid is sourced from PubChem (CID 22133910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).