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

C15H20F2N6O — CID 71558829

IUPAC5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(oxetan-3-yl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(C3COC3)c2n1
InChIInChI=1S/C15H20F2N6O/c1-14(2,3)13-18-11(22-5-4-15(16,17)8-22)10-12(19-13)23(21-20-10)9-6-24-7-9/h9H,4-8H2,1-3H3
InChIKeyUIISVWKVHLOWAO-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.94
Rot. Bonds2

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

5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(oxetan-3-yl)triazolo[4,5-d]pyrimidine (PubChem CID 71558829) has the molecular formula C15H20F2N6O and a molecular weight of 338.36 g/mol. Its IUPAC name is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(oxetan-3-yl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(oxetan-3-yl)triazolo[4,5-d]pyrimidine
PubChem CID71558829
Molecular FormulaC15H20F2N6O
Molecular Weight338.36 g/mol
Exact Mass338.17
IUPAC Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(oxetan-3-yl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(C3COC3)c2n1
InChIInChI=1S/C15H20F2N6O/c1-14(2,3)13-18-11(22-5-4-15(16,17)8-22)10-12(19-13)23(21-20-10)9-6-24-7-9/h9H,4-8H2,1-3H3
InChIKeyUIISVWKVHLOWAO-UHFFFAOYSA-N
XLogP1.94
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(oxetan-3-yl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(oxetan-3-yl)triazolo[4,5-d]pyrimidine (CID 71558829) is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(oxetan-3-yl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(oxetan-3-yl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(oxetan-3-yl)triazolo[4,5-d]pyrimidine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(C3COC3)c2n1.
What is the InChIKey of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(oxetan-3-yl)triazolo[4,5-d]pyrimidine?
The InChIKey is UIISVWKVHLOWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N6O/c1-14(2,3)13-18-11(22-5-4-15(16,17)8-22)10-12(19-13)23(21-20-10)9-6-24-7-9/h9H,4-8H2,1-3H3.
What are the key properties of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(oxetan-3-yl)triazolo[4,5-d]pyrimidine?
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(oxetan-3-yl)triazolo[4,5-d]pyrimidine has a molecular weight of 338.36 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(oxetan-3-yl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 71558829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).