7-[2-tert-butyl-9-(3,3,3-trifluoropropyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane

C18H24F3N5O — CID 86764486

IUPAC7-[2-tert-butyl-9-(3,3,3-trifluoropropyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane
SMILESCC(C)(C)c1nc(N2CCC3(COC3)C2)c2ncn(CCC(F)(F)F)c2n1
InChIInChI=1S/C18H24F3N5O/c1-16(2,3)15-23-13(25-6-4-17(8-25)9-27-10-17)12-14(24-15)26(11-22-12)7-5-18(19,20)21/h11H,4-10H2,1-3H3
InChIKeyQITZDJYESHBHIY-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.30
Rot. Bonds3

About 7-[2-tert-butyl-9-(3,3,3-trifluoropropyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane

7-[2-tert-butyl-9-(3,3,3-trifluoropropyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane (PubChem CID 86764486) has the molecular formula C18H24F3N5O and a molecular weight of 383.42 g/mol. Its IUPAC name is 7-[2-tert-butyl-9-(3,3,3-trifluoropropyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane.

Molecular Properties

Compound Name7-[2-tert-butyl-9-(3,3,3-trifluoropropyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane
PubChem CID86764486
Molecular FormulaC18H24F3N5O
Molecular Weight383.42 g/mol
Exact Mass383.19
IUPAC Name7-[2-tert-butyl-9-(3,3,3-trifluoropropyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane
SMILESCC(C)(C)c1nc(N2CCC3(COC3)C2)c2ncn(CCC(F)(F)F)c2n1
InChIInChI=1S/C18H24F3N5O/c1-16(2,3)15-23-13(25-6-4-17(8-25)9-27-10-17)12-14(24-15)26(11-22-12)7-5-18(19,20)21/h11H,4-10H2,1-3H3
InChIKeyQITZDJYESHBHIY-UHFFFAOYSA-N
XLogP3.30
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[2-tert-butyl-9-(3,3,3-trifluoropropyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane?
The IUPAC name of 7-[2-tert-butyl-9-(3,3,3-trifluoropropyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane (CID 86764486) is 7-[2-tert-butyl-9-(3,3,3-trifluoropropyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane.
What is the SMILES notation for 7-[2-tert-butyl-9-(3,3,3-trifluoropropyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane?
The canonical SMILES for 7-[2-tert-butyl-9-(3,3,3-trifluoropropyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane is CC(C)(C)c1nc(N2CCC3(COC3)C2)c2ncn(CCC(F)(F)F)c2n1.
What is the InChIKey of 7-[2-tert-butyl-9-(3,3,3-trifluoropropyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane?
The InChIKey is QITZDJYESHBHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O/c1-16(2,3)15-23-13(25-6-4-17(8-25)9-27-10-17)12-14(24-15)26(11-22-12)7-5-18(19,20)21/h11H,4-10H2,1-3H3.
What are the key properties of 7-[2-tert-butyl-9-(3,3,3-trifluoropropyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane?
7-[2-tert-butyl-9-(3,3,3-trifluoropropyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane has a molecular weight of 383.42 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-tert-butyl-9-(3,3,3-trifluoropropyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane is sourced from PubChem (CID 86764486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).