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

C15H20F2N6O2S — CID 86683324

IUPAC3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thietane 1,1-dioxide
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(C3CS(=O)(=O)C3)c2n1
InChIInChI=1S/C15H20F2N6O2S/c1-14(2,3)13-18-11(22-5-4-15(16,17)8-22)10-12(19-13)23(21-20-10)9-6-26(24,25)7-9/h9H,4-8H2,1-3H3
InChIKeyGKMCGRLASIKLAX-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.33
Rot. Bonds2

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

3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thietane 1,1-dioxide (PubChem CID 86683324) has the molecular formula C15H20F2N6O2S and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thietane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thietane 1,1-dioxide
PubChem CID86683324
Molecular FormulaC15H20F2N6O2S
Molecular Weight386.43 g/mol
Exact Mass386.13
IUPAC Name3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thietane 1,1-dioxide
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(C3CS(=O)(=O)C3)c2n1
InChIInChI=1S/C15H20F2N6O2S/c1-14(2,3)13-18-11(22-5-4-15(16,17)8-22)10-12(19-13)23(21-20-10)9-6-26(24,25)7-9/h9H,4-8H2,1-3H3
InChIKeyGKMCGRLASIKLAX-UHFFFAOYSA-N
XLogP1.33
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thietane 1,1-dioxide?
The IUPAC name of 3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thietane 1,1-dioxide (CID 86683324) is 3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thietane 1,1-dioxide.
What is the SMILES notation for 3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thietane 1,1-dioxide?
The canonical SMILES for 3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thietane 1,1-dioxide is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(C3CS(=O)(=O)C3)c2n1.
What is the InChIKey of 3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thietane 1,1-dioxide?
The InChIKey is GKMCGRLASIKLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N6O2S/c1-14(2,3)13-18-11(22-5-4-15(16,17)8-22)10-12(19-13)23(21-20-10)9-6-26(24,25)7-9/h9H,4-8H2,1-3H3.
What are the key properties of 3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thietane 1,1-dioxide?
3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thietane 1,1-dioxide has a molecular weight of 386.43 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thietane 1,1-dioxide is sourced from PubChem (CID 86683324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).