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

C16H22F2N6O2S — CID 86683325

IUPAC3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(C3CCS(=O)(=O)C3)c2n1
InChIInChI=1S/C16H22F2N6O2S/c1-15(2,3)14-19-12(23-6-5-16(17,18)9-23)11-13(20-14)24(22-21-11)10-4-7-27(25,26)8-10/h10H,4-9H2,1-3H3
InChIKeyBEFBIYXVHGNNQX-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.72
Rot. Bonds2

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

3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide (PubChem CID 86683325) has the molecular formula C16H22F2N6O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide
PubChem CID86683325
Molecular FormulaC16H22F2N6O2S
Molecular Weight400.46 g/mol
Exact Mass400.15
IUPAC Name3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(C3CCS(=O)(=O)C3)c2n1
InChIInChI=1S/C16H22F2N6O2S/c1-15(2,3)14-19-12(23-6-5-16(17,18)9-23)11-13(20-14)24(22-21-11)10-4-7-27(25,26)8-10/h10H,4-9H2,1-3H3
InChIKeyBEFBIYXVHGNNQX-UHFFFAOYSA-N
XLogP1.72
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.72
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]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide (CID 86683325) is 3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 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]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(C3CCS(=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]thiolane 1,1-dioxide?
The InChIKey is BEFBIYXVHGNNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N6O2S/c1-15(2,3)14-19-12(23-6-5-16(17,18)9-23)11-13(20-14)24(22-21-11)10-4-7-27(25,26)8-10/h10H,4-9H2,1-3H3.
What are the key properties of 3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide?
3-[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide has a molecular weight of 400.46 g/mol, XLogP of 1.72, 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]thiolane 1,1-dioxide is sourced from PubChem (CID 86683325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).