8-[5-(1,1,2,2,2-pentafluoroethoxy)-2-pyridinyl]-7H-purine

C12H6F5N5O — CID 167848282

IUPAC8-[5-(1,1,2,2,2-pentafluoroethoxy)-2-pyridinyl]-7H-purine
SMILESFC(F)(F)C(F)(F)Oc1ccc(-c2nc3ncncc3[nH]2)nc1
InChIInChI=1S/C12H6F5N5O/c13-11(14,15)12(16,17)23-6-1-2-7(19-3-6)10-21-8-4-18-5-20-9(8)22-10/h1-5H,(H,18,20,21,22)
InChIKeySMZGREIKGNUXID-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.95
Rot. Bonds3

About 8-[5-(1,1,2,2,2-pentafluoroethoxy)-2-pyridinyl]-7H-purine

8-[5-(1,1,2,2,2-pentafluoroethoxy)-2-pyridinyl]-7H-purine (PubChem CID 167848282) has the molecular formula C12H6F5N5O and a molecular weight of 331.20 g/mol. Its IUPAC name is 8-[5-(1,1,2,2,2-pentafluoroethoxy)-2-pyridinyl]-7H-purine.

Molecular Properties

Compound Name8-[5-(1,1,2,2,2-pentafluoroethoxy)-2-pyridinyl]-7H-purine
PubChem CID167848282
Molecular FormulaC12H6F5N5O
Molecular Weight331.20 g/mol
Exact Mass331.05
IUPAC Name8-[5-(1,1,2,2,2-pentafluoroethoxy)-2-pyridinyl]-7H-purine
SMILESFC(F)(F)C(F)(F)Oc1ccc(-c2nc3ncncc3[nH]2)nc1
InChIInChI=1S/C12H6F5N5O/c13-11(14,15)12(16,17)23-6-1-2-7(19-3-6)10-21-8-4-18-5-20-9(8)22-10/h1-5H,(H,18,20,21,22)
InChIKeySMZGREIKGNUXID-UHFFFAOYSA-N
XLogP2.95
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

8-(5-ethoxy-2-pyridinyl)-7H-purine
CID 167794700
8-[5-(trifluoromethyl)-2-pyridinyl]-7H-purine
CID 114909130
6-(7H-purin-8-yl)pyridine-3-carbonitrile
CID 114402609
8-[4-(difluoromethoxy)-2-fluorophenyl]-7H-purine
CID 167823657
6-(7H-purin-8-yl)pyridin-2-amine
CID 114402104
bis(2-(5-ethoxy-2-pyridinyl)-6-(trifluoromethoxy)-1H-benzimidazole);yttrium
CID 161029747
N-(trifluoromethyl)-7H-purin-8-amine
CID 69440803
8-[4-bromo-3-(trifluoromethyl)phenyl]-7H-purine
CID 114402525
8-(2,5-dimethoxyphenyl)-7H-purine
CID 114402502
4-(7H-purin-8-yl)oxadiazole
CID 154350070
8-(2-tert-butylphenyl)-7H-purine
CID 114402739
2-(5-fluoro-2-pyridinyl)-1H-imidazo[4,5-b]pyridine
CID 104639107

Frequently Asked Questions

What is the IUPAC name of 8-[5-(1,1,2,2,2-pentafluoroethoxy)-2-pyridinyl]-7H-purine?
The IUPAC name of 8-[5-(1,1,2,2,2-pentafluoroethoxy)-2-pyridinyl]-7H-purine (CID 167848282) is 8-[5-(1,1,2,2,2-pentafluoroethoxy)-2-pyridinyl]-7H-purine.
What is the SMILES notation for 8-[5-(1,1,2,2,2-pentafluoroethoxy)-2-pyridinyl]-7H-purine?
The canonical SMILES for 8-[5-(1,1,2,2,2-pentafluoroethoxy)-2-pyridinyl]-7H-purine is FC(F)(F)C(F)(F)Oc1ccc(-c2nc3ncncc3[nH]2)nc1.
What is the InChIKey of 8-[5-(1,1,2,2,2-pentafluoroethoxy)-2-pyridinyl]-7H-purine?
The InChIKey is SMZGREIKGNUXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F5N5O/c13-11(14,15)12(16,17)23-6-1-2-7(19-3-6)10-21-8-4-18-5-20-9(8)22-10/h1-5H,(H,18,20,21,22).
What are the key properties of 8-[5-(1,1,2,2,2-pentafluoroethoxy)-2-pyridinyl]-7H-purine?
8-[5-(1,1,2,2,2-pentafluoroethoxy)-2-pyridinyl]-7H-purine has a molecular weight of 331.20 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(1,1,2,2,2-pentafluoroethoxy)-2-pyridinyl]-7H-purine is sourced from PubChem (CID 167848282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).