8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine

C21H12F9N5 — CID 123375989

IUPAC8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine
SMILESCCc1cc(C(F)(F)F)ccc1-c1nc2nc(-c3ccc(C(F)(F)F)nc3)nc(C(F)(F)F)c2[nH]1
InChIInChI=1S/C21H12F9N5/c1-2-9-7-11(19(22,23)24)4-5-12(9)17-32-14-15(21(28,29)30)33-16(34-18(14)35-17)10-3-6-13(31-8-10)20(25,26)27/h3-8H,2H2,1H3,(H,32,33,34,35)
InChIKeyGKBLRKBQXOLWCD-UHFFFAOYSA-N
MW505.34 g/mol
LogP6.70
Rot. Bonds3

About 8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine

8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine (PubChem CID 123375989) has the molecular formula C21H12F9N5 and a molecular weight of 505.34 g/mol. Its IUPAC name is 8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine.

Molecular Properties

Compound Name8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine
PubChem CID123375989
Molecular FormulaC21H12F9N5
Molecular Weight505.34 g/mol
Exact Mass505.09
IUPAC Name8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine
SMILESCCc1cc(C(F)(F)F)ccc1-c1nc2nc(-c3ccc(C(F)(F)F)nc3)nc(C(F)(F)F)c2[nH]1
InChIInChI=1S/C21H12F9N5/c1-2-9-7-11(19(22,23)24)4-5-12(9)17-32-14-15(21(28,29)30)33-16(34-18(14)35-17)10-3-6-13(31-8-10)20(25,26)27/h3-8H,2H2,1H3,(H,32,33,34,35)
InChIKeyGKBLRKBQXOLWCD-UHFFFAOYSA-N
XLogP6.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.34
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine?
The IUPAC name of 8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine (CID 123375989) is 8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine.
What is the SMILES notation for 8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine?
The canonical SMILES for 8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine is CCc1cc(C(F)(F)F)ccc1-c1nc2nc(-c3ccc(C(F)(F)F)nc3)nc(C(F)(F)F)c2[nH]1.
What is the InChIKey of 8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine?
The InChIKey is GKBLRKBQXOLWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F9N5/c1-2-9-7-11(19(22,23)24)4-5-12(9)17-32-14-15(21(28,29)30)33-16(34-18(14)35-17)10-3-6-13(31-8-10)20(25,26)27/h3-8H,2H2,1H3,(H,32,33,34,35).
What are the key properties of 8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine?
8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine has a molecular weight of 505.34 g/mol, XLogP of 6.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-ethyl-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)-2-[6-(trifluoromethyl)-3-pyridinyl]-7H-purine is sourced from PubChem (CID 123375989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).