2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine

C16H18F7N5 — CID 86764597

IUPAC2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine
SMILESCC(C)(C)c1nc(N2CC(F)(F)C(F)(F)C2)c2ncn(CCC(F)(F)F)c2n1
InChIInChI=1S/C16H18F7N5/c1-13(2,3)12-25-10-9(24-8-27(10)5-4-16(21,22)23)11(26-12)28-6-14(17,18)15(19,20)7-28/h8H,4-7H2,1-3H3
InChIKeyBUBQXNMRMURGFO-UHFFFAOYSA-N
MW413.34 g/mol
LogP4.17
Rot. Bonds3

About 2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine

2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine (PubChem CID 86764597) has the molecular formula C16H18F7N5 and a molecular weight of 413.34 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine.

Molecular Properties

Compound Name2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine
PubChem CID86764597
Molecular FormulaC16H18F7N5
Molecular Weight413.34 g/mol
Exact Mass413.15
IUPAC Name2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine
SMILESCC(C)(C)c1nc(N2CC(F)(F)C(F)(F)C2)c2ncn(CCC(F)(F)F)c2n1
InChIInChI=1S/C16H18F7N5/c1-13(2,3)12-25-10-9(24-8-27(10)5-4-16(21,22)23)11(26-12)28-6-14(17,18)15(19,20)7-28/h8H,4-7H2,1-3H3
InChIKeyBUBQXNMRMURGFO-UHFFFAOYSA-N
XLogP4.17
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine?
The IUPAC name of 2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine (CID 86764597) is 2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine.
What is the SMILES notation for 2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine?
The canonical SMILES for 2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine is CC(C)(C)c1nc(N2CC(F)(F)C(F)(F)C2)c2ncn(CCC(F)(F)F)c2n1.
What is the InChIKey of 2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine?
The InChIKey is BUBQXNMRMURGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F7N5/c1-13(2,3)12-25-10-9(24-8-27(10)5-4-16(21,22)23)11(26-12)28-6-14(17,18)15(19,20)7-28/h8H,4-7H2,1-3H3.
What are the key properties of 2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine?
2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine has a molecular weight of 413.34 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine is sourced from PubChem (CID 86764597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).