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

C23H23ClFN5O — CID 22133945

IUPAC1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
SMILESCC#CCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21.Cl
InChIInChI=1S/C23H22FN5O.ClH/c1-2-3-14-29-21(16-8-7-9-17(24)15-16)28-19-20(25)26-18(27-22(19)29)10-13-23(30)11-5-4-6-12-23;/h7-9,15,30H,4-6,11-12,14H2,1H3,(H2,25,26,27);1H
InChIKeyIVZUFHPRLUXBLS-UHFFFAOYSA-N
MW439.92 g/mol
LogP3.71
Rot. Bonds2

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

1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride (PubChem CID 22133945) has the molecular formula C23H23ClFN5O and a molecular weight of 439.92 g/mol. Its IUPAC name is 1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
PubChem CID22133945
Molecular FormulaC23H23ClFN5O
Molecular Weight439.92 g/mol
Exact Mass439.16
IUPAC Name1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
SMILESCC#CCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21.Cl
InChIInChI=1S/C23H22FN5O.ClH/c1-2-3-14-29-21(16-8-7-9-17(24)15-16)28-19-20(25)26-18(27-22(19)29)10-13-23(30)11-5-4-6-12-23;/h7-9,15,30H,4-6,11-12,14H2,1H3,(H2,25,26,27);1H
InChIKeyIVZUFHPRLUXBLS-UHFFFAOYSA-N
XLogP3.71
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.71
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

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
2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid
CID 22133910
3-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide
CID 23579513
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]cyclopentan-1-ol
CID 20593856
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
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-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol
CID 20593860
3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol
CID 20593939
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 1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride?
The IUPAC name of 1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride (CID 22133945) is 1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride.
What is the SMILES notation for 1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride?
The canonical SMILES for 1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride is CC#CCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21.Cl.
What is the InChIKey of 1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride?
The InChIKey is IVZUFHPRLUXBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O.ClH/c1-2-3-14-29-21(16-8-7-9-17(24)15-16)28-19-20(25)26-18(27-22(19)29)10-13-23(30)11-5-4-6-12-23;/h7-9,15,30H,4-6,11-12,14H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride?
1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride has a molecular weight of 439.92 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 22133945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).