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

C19H17F2N5O — CID 20593855

IUPAC1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclobutan-1-ol
SMILESCCn1c(-c2cc(F)cc(F)c2)nc2c(N)nc(C#CC3(O)CCC3)nc21
InChIInChI=1S/C19H17F2N5O/c1-2-26-17(11-8-12(20)10-13(21)9-11)25-15-16(22)23-14(24-18(15)26)4-7-19(27)5-3-6-19/h8-10,27H,2-3,5-6H2,1H3,(H2,22,23,24)
InChIKeyOEBUXVXALKOTLH-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.64
Rot. Bonds2

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

1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclobutan-1-ol (PubChem CID 20593855) has the molecular formula C19H17F2N5O and a molecular weight of 369.38 g/mol. Its IUPAC name is 1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclobutan-1-ol
PubChem CID20593855
Molecular FormulaC19H17F2N5O
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclobutan-1-ol
SMILESCCn1c(-c2cc(F)cc(F)c2)nc2c(N)nc(C#CC3(O)CCC3)nc21
InChIInChI=1S/C19H17F2N5O/c1-2-26-17(11-8-12(20)10-13(21)9-11)25-15-16(22)23-14(24-18(15)26)4-7-19(27)5-3-6-19/h8-10,27H,2-3,5-6H2,1H3,(H2,22,23,24)
InChIKeyOEBUXVXALKOTLH-UHFFFAOYSA-N
XLogP2.64
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.64
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]cyclopentan-1-ol
CID 20593856
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
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)-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
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]cyclobutan-1-ol?
The IUPAC name of 1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclobutan-1-ol (CID 20593855) is 1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclobutan-1-ol?
The canonical SMILES for 1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclobutan-1-ol is CCn1c(-c2cc(F)cc(F)c2)nc2c(N)nc(C#CC3(O)CCC3)nc21.
What is the InChIKey of 1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclobutan-1-ol?
The InChIKey is OEBUXVXALKOTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O/c1-2-26-17(11-8-12(20)10-13(21)9-11)25-15-16(22)23-14(24-18(15)26)4-7-19(27)5-3-6-19/h8-10,27H,2-3,5-6H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclobutan-1-ol?
1-[2-[6-amino-8-(3,5-difluorophenyl)-9-ethylpurin-2-yl]ethynyl]cyclobutan-1-ol has a molecular weight of 369.38 g/mol, XLogP of 2.64, 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]cyclobutan-1-ol is sourced from PubChem (CID 20593855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).