1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol

C22H24FN5O — CID 20593876

IUPAC1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol
SMILESCCCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIInChI=1S/C22H24FN5O/c1-2-13-28-20(15-7-6-8-16(23)14-15)27-18-19(24)25-17(26-21(18)28)9-12-22(29)10-4-3-5-11-22/h6-8,14,29H,2-5,10-11,13H2,1H3,(H2,24,25,26)
InChIKeySBHIBNQAZCXCNV-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.67
Rot. Bonds3

About 1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol

1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol (PubChem CID 20593876) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is 1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol
PubChem CID20593876
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol
SMILESCCCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIInChI=1S/C22H24FN5O/c1-2-13-28-20(15-7-6-8-16(23)14-15)27-18-19(24)25-17(26-21(18)28)9-12-22(29)10-4-3-5-11-22/h6-8,14,29H,2-5,10-11,13H2,1H3,(H2,24,25,26)
InChIKeySBHIBNQAZCXCNV-UHFFFAOYSA-N
XLogP3.67
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.67
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-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
CID 22133945
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-(3,5-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
1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
CID 22133905
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
1-[2-[6-amino-9-methyl-8-(2,3,5-trifluorophenyl)purin-2-yl]ethynyl]cyclopentan-1-ol
CID 22133973
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-propylpurin-2-yl]ethynyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol (CID 20593876) is 1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol is CCCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21.
What is the InChIKey of 1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol?
The InChIKey is SBHIBNQAZCXCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-2-13-28-20(15-7-6-8-16(23)14-15)27-18-19(24)25-17(26-21(18)28)9-12-22(29)10-4-3-5-11-22/h6-8,14,29H,2-5,10-11,13H2,1H3,(H2,24,25,26).
What are the key properties of 1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol?
1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol has a molecular weight of 393.47 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 20593876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).