2-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]ethanol

C14H20F2N6O — CID 71576353

IUPAC2-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]ethanol
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(CCO)nc2n1
InChIInChI=1S/C14H20F2N6O/c1-13(2,3)12-17-10-9(19-22(20-10)6-7-23)11(18-12)21-5-4-14(15,16)8-21/h23H,4-8H2,1-3H3
InChIKeyMMQYRDGSDOJFOB-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.36
Rot. Bonds3

About 2-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]ethanol

2-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]ethanol (PubChem CID 71576353) has the molecular formula C14H20F2N6O and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]ethanol
PubChem CID71576353
Molecular FormulaC14H20F2N6O
Molecular Weight326.35 g/mol
Exact Mass326.17
IUPAC Name2-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]ethanol
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(CCO)nc2n1
InChIInChI=1S/C14H20F2N6O/c1-13(2,3)12-17-10-9(19-22(20-10)6-7-23)11(18-12)21-5-4-14(15,16)8-21/h23H,4-8H2,1-3H3
InChIKeyMMQYRDGSDOJFOB-UHFFFAOYSA-N
XLogP1.36
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]ethanol?
The IUPAC name of 2-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]ethanol (CID 71576353) is 2-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]ethanol.
What is the SMILES notation for 2-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]ethanol?
The canonical SMILES for 2-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]ethanol is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(CCO)nc2n1.
What is the InChIKey of 2-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]ethanol?
The InChIKey is MMQYRDGSDOJFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N6O/c1-13(2,3)12-17-10-9(19-22(20-10)6-7-23)11(18-12)21-5-4-14(15,16)8-21/h23H,4-8H2,1-3H3.
What are the key properties of 2-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]ethanol?
2-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]ethanol has a molecular weight of 326.35 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]ethanol is sourced from PubChem (CID 71576353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).