3-[[2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole

C17H19F4N7O — CID 86764379

IUPAC3-[[2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole
SMILESCc1nonc1Cn1cnc2c(N3CC(F)(F)C(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C17H19F4N7O/c1-9-10(26-29-25-9)5-27-8-22-11-12(27)23-14(15(2,3)4)24-13(11)28-6-16(18,19)17(20,21)7-28/h8H,5-7H2,1-4H3
InChIKeyDBTZMGIQQIQQMN-UHFFFAOYSA-N
MW413.38 g/mol
LogP2.95
Rot. Bonds3

About 3-[[2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole

3-[[2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole (PubChem CID 86764379) has the molecular formula C17H19F4N7O and a molecular weight of 413.38 g/mol. Its IUPAC name is 3-[[2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[[2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole
PubChem CID86764379
Molecular FormulaC17H19F4N7O
Molecular Weight413.38 g/mol
Exact Mass413.16
IUPAC Name3-[[2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole
SMILESCc1nonc1Cn1cnc2c(N3CC(F)(F)C(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C17H19F4N7O/c1-9-10(26-29-25-9)5-27-8-22-11-12(27)23-14(15(2,3)4)24-13(11)28-6-16(18,19)17(20,21)7-28/h8H,5-7H2,1-4H3
InChIKeyDBTZMGIQQIQQMN-UHFFFAOYSA-N
XLogP2.95
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[[2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole?
The IUPAC name of 3-[[2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole (CID 86764379) is 3-[[2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole.
What is the SMILES notation for 3-[[2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole?
The canonical SMILES for 3-[[2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole is Cc1nonc1Cn1cnc2c(N3CC(F)(F)C(F)(F)C3)nc(C(C)(C)C)nc21.
What is the InChIKey of 3-[[2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole?
The InChIKey is DBTZMGIQQIQQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N7O/c1-9-10(26-29-25-9)5-27-8-22-11-12(27)23-14(15(2,3)4)24-13(11)28-6-16(18,19)17(20,21)7-28/h8H,5-7H2,1-4H3.
What are the key properties of 3-[[2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole?
3-[[2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole has a molecular weight of 413.38 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole is sourced from PubChem (CID 86764379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).