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

C12H16F2N6 — CID 86683301

IUPAC5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2n[nH]nc2n1
InChIInChI=1S/C12H16F2N6/c1-11(2,3)10-15-8-7(17-19-18-8)9(16-10)20-5-4-12(13,14)6-20/h4-6H2,1-3H3,(H,15,16,17,18,19)
InChIKeyYJUCOLHOGVAXOK-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.89
Rot. Bonds1

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

5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine (PubChem CID 86683301) has the molecular formula C12H16F2N6 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine
PubChem CID86683301
Molecular FormulaC12H16F2N6
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2n[nH]nc2n1
InChIInChI=1S/C12H16F2N6/c1-11(2,3)10-15-8-7(17-19-18-8)9(16-10)20-5-4-12(13,14)6-20/h4-6H2,1-3H3,(H,15,16,17,18,19)
InChIKeyYJUCOLHOGVAXOK-UHFFFAOYSA-N
XLogP1.89
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine with MolForge

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Related Compounds

2-Tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine
CID 86764378
2-Tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine
CID 86764597
2-Tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-ethylpurine
CID 86764915
2-Tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-propylpurine
CID 86764917
2-Tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine
CID 86765029
2-Tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine
CID 86765034
US9593123, Example 75
CID 117941449
US9593123, Example 25
CID 121395525
5-(4-methylpiperidin-1-yl)-7-(pyrrolidin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 52907554
3-ethyl-7-(pyrrolidin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 7584316
1-(2-Chloro-9-cyclopentylpurin-6-yl)-1-(2,2,2-trifluoroethyl)hydrazine
CID 18473364
5-tert-Butyl-7-(3,3-difluoro-pyrrolidin-1-yl)-3-(2-methoxy-ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 71558204

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine (CID 86683301) is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2n[nH]nc2n1.
What is the InChIKey of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine?
The InChIKey is YJUCOLHOGVAXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N6/c1-11(2,3)10-15-8-7(17-19-18-8)9(16-10)20-5-4-12(13,14)6-20/h4-6H2,1-3H3,(H,15,16,17,18,19).
What are the key properties of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine?
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine has a molecular weight of 282.30 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2H-triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 86683301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).