1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol

C20H19F2N5O — CID 20593856

IUPAC1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol
SMILESCCn1c(-c2cc(F)cc(F)c2)nc2c(N)nc(C#CC3(O)CCCC3)nc21
InChIInChI=1S/C20H19F2N5O/c1-2-27-18(12-9-13(21)11-14(22)10-12)26-16-17(23)24-15(25-19(16)27)5-8-20(28)6-3-4-7-20/h9-11,28H,2-4,6-7H2,1H3,(H2,23,24,25)
InChIKeyJOKYMBVRVVDJIV-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.03
Rot. Bonds2

About 1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol

1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol (PubChem CID 20593856) has the molecular formula C20H19F2N5O and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol
PubChem CID20593856
Molecular FormulaC20H19F2N5O
Molecular Weight383.40 g/mol
Exact Mass383.16
IUPAC Name1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol
SMILESCCn1c(-c2cc(F)cc(F)c2)nc2c(N)nc(C#CC3(O)CCCC3)nc21
InChIInChI=1S/C20H19F2N5O/c1-2-27-18(12-9-13(21)11-14(22)10-12)26-16-17(23)24-15(25-19(16)27)5-8-20(28)6-3-4-7-20/h9-11,28H,2-4,6-7H2,1H3,(H2,23,24,25)
InChIKeyJOKYMBVRVVDJIV-UHFFFAOYSA-N
XLogP3.03
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.03
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-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclobutan-1-ol
CID 20593855
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
2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]acetic acid
CID 22133910
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)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethylpropane-1-sulfonamide
CID 23579513
1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol
CID 20593860
1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
CID 22133905
2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide
CID 23579509
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)-7H-purin-2-yl]ethynyl]cyclohexan-1-ol
CID 20593866

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol?
The IUPAC name of 1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol (CID 20593856) is 1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol?
The canonical SMILES for 1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol is CCn1c(-c2cc(F)cc(F)c2)nc2c(N)nc(C#CC3(O)CCCC3)nc21.
What is the InChIKey of 1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol?
The InChIKey is JOKYMBVRVVDJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O/c1-2-27-18(12-9-13(21)11-14(22)10-12)26-16-17(23)24-15(25-19(16)27)5-8-20(28)6-3-4-7-20/h9-11,28H,2-4,6-7H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol?
1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol has a molecular weight of 383.40 g/mol, XLogP of 3.03, 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-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclopentan-1-ol is sourced from PubChem (CID 20593856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).