2-(7H-purin-6-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane

C15H18F3N5O — CID 128728141

IUPAC2-(7H-purin-6-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
SMILESFC(F)(F)C1CCN(c2ncnc3nc[nH]c23)CC12CCOCC2
InChIInChI=1S/C15H18F3N5O/c16-15(17,18)10-1-4-23(7-14(10)2-5-24-6-3-14)13-11-12(20-8-19-11)21-9-22-13/h8-10H,1-7H2,(H,19,20,21,22)
InChIKeyPGNRLPALSBLUQS-UHFFFAOYSA-N
MW341.34 g/mol
LogP2.54
Rot. Bonds1

About 2-(7H-purin-6-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane

2-(7H-purin-6-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane (PubChem CID 128728141) has the molecular formula C15H18F3N5O and a molecular weight of 341.34 g/mol. Its IUPAC name is 2-(7H-purin-6-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane.

Molecular Properties

Compound Name2-(7H-purin-6-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
PubChem CID128728141
Molecular FormulaC15H18F3N5O
Molecular Weight341.34 g/mol
Exact Mass341.15
IUPAC Name2-(7H-purin-6-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane
SMILESFC(F)(F)C1CCN(c2ncnc3nc[nH]c23)CC12CCOCC2
InChIInChI=1S/C15H18F3N5O/c16-15(17,18)10-1-4-23(7-14(10)2-5-24-6-3-14)13-11-12(20-8-19-11)21-9-22-13/h8-10H,1-7H2,(H,19,20,21,22)
InChIKeyPGNRLPALSBLUQS-UHFFFAOYSA-N
XLogP2.54
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7H-purin-6-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
The IUPAC name of 2-(7H-purin-6-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane (CID 128728141) is 2-(7H-purin-6-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane.
What is the SMILES notation for 2-(7H-purin-6-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
The canonical SMILES for 2-(7H-purin-6-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane is FC(F)(F)C1CCN(c2ncnc3nc[nH]c23)CC12CCOCC2.
What is the InChIKey of 2-(7H-purin-6-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
The InChIKey is PGNRLPALSBLUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N5O/c16-15(17,18)10-1-4-23(7-14(10)2-5-24-6-3-14)13-11-12(20-8-19-11)21-9-22-13/h8-10H,1-7H2,(H,19,20,21,22).
What are the key properties of 2-(7H-purin-6-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane?
2-(7H-purin-6-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane has a molecular weight of 341.34 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-purin-6-yl)-5-(trifluoromethyl)-9-oxa-2-azaspiro[5.5]undecane is sourced from PubChem (CID 128728141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).