1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride

C26H25ClFN5O2 — CID 22133905

IUPAC1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
SMILESCOc1cccc(-n2c(-c3cccc(F)c3)nc3c(N)nc(C#CC4(O)CCCCC4)nc32)c1.Cl
InChIInChI=1S/C26H24FN5O2.ClH/c1-34-20-10-6-9-19(16-20)32-24(17-7-5-8-18(27)15-17)31-22-23(28)29-21(30-25(22)32)11-14-26(33)12-3-2-4-13-26;/h5-10,15-16,33H,2-4,12-13H2,1H3,(H2,28,29,30);1H
InChIKeyVAVQARKDWQFVSM-UHFFFAOYSA-N
MW493.97 g/mol
LogP4.68
Rot. Bonds3

About 1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride

1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride (PubChem CID 22133905) has the molecular formula C26H25ClFN5O2 and a molecular weight of 493.97 g/mol. Its IUPAC name is 1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
PubChem CID22133905
Molecular FormulaC26H25ClFN5O2
Molecular Weight493.97 g/mol
Exact Mass493.17
IUPAC Name1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
SMILESCOc1cccc(-n2c(-c3cccc(F)c3)nc3c(N)nc(C#CC4(O)CCCCC4)nc32)c1.Cl
InChIInChI=1S/C26H24FN5O2.ClH/c1-34-20-10-6-9-19(16-20)32-24(17-7-5-8-18(27)15-17)31-22-23(28)29-21(30-25(22)32)11-14-26(33)12-3-2-4-13-26;/h5-10,15-16,33H,2-4,12-13H2,1H3,(H2,28,29,30);1H
InChIKeyVAVQARKDWQFVSM-UHFFFAOYSA-N
XLogP4.68
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 54.68
H-Bond Donors ≤ 52
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-(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
4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride
CID 22133960
2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid
CID 22133910
1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol
CID 20593860
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-9-methyl-8-(2,3,5-trifluorophenyl)purin-2-yl]ethynyl]cyclopentan-1-ol
CID 22133973
1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclobutan-1-ol
CID 20593855
1-[2-[6-amino-8-(3-fluorophenyl)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol
CID 20593866
3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol
CID 20593939

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride?
The IUPAC name of 1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride (CID 22133905) is 1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride.
What is the SMILES notation for 1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride?
The canonical SMILES for 1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride is COc1cccc(-n2c(-c3cccc(F)c3)nc3c(N)nc(C#CC4(O)CCCCC4)nc32)c1.Cl.
What is the InChIKey of 1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride?
The InChIKey is VAVQARKDWQFVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2.ClH/c1-34-20-10-6-9-19(16-20)32-24(17-7-5-8-18(27)15-17)31-22-23(28)29-21(30-25(22)32)11-14-26(33)12-3-2-4-13-26;/h5-10,15-16,33H,2-4,12-13H2,1H3,(H2,28,29,30);1H.
What are the key properties of 1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride?
1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride has a molecular weight of 493.97 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 22133905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).