3-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]thietane 1,1-dioxide

C16H21F2N5O2S — CID 86763484

IUPAC3-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]thietane 1,1-dioxide
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(C3CS(=O)(=O)C3)c2n1
InChIInChI=1S/C16H21F2N5O2S/c1-15(2,3)14-20-12(22-5-4-16(17,18)8-22)11-13(21-14)23(9-19-11)10-6-26(24,25)7-10/h9-10H,4-8H2,1-3H3
InChIKeyZEWSNEGMLVJXOL-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.94
Rot. Bonds2

About 3-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]thietane 1,1-dioxide

3-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]thietane 1,1-dioxide (PubChem CID 86763484) has the molecular formula C16H21F2N5O2S and a molecular weight of 385.44 g/mol. Its IUPAC name is 3-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]thietane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]thietane 1,1-dioxide
PubChem CID86763484
Molecular FormulaC16H21F2N5O2S
Molecular Weight385.44 g/mol
Exact Mass385.14
IUPAC Name3-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]thietane 1,1-dioxide
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(C3CS(=O)(=O)C3)c2n1
InChIInChI=1S/C16H21F2N5O2S/c1-15(2,3)14-20-12(22-5-4-16(17,18)8-22)11-13(21-14)23(9-19-11)10-6-26(24,25)7-10/h9-10H,4-8H2,1-3H3
InChIKeyZEWSNEGMLVJXOL-UHFFFAOYSA-N
XLogP1.94
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]thietane 1,1-dioxide?
The IUPAC name of 3-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]thietane 1,1-dioxide (CID 86763484) is 3-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]thietane 1,1-dioxide.
What is the SMILES notation for 3-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]thietane 1,1-dioxide?
The canonical SMILES for 3-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]thietane 1,1-dioxide is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(C3CS(=O)(=O)C3)c2n1.
What is the InChIKey of 3-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]thietane 1,1-dioxide?
The InChIKey is ZEWSNEGMLVJXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5O2S/c1-15(2,3)14-20-12(22-5-4-16(17,18)8-22)11-13(21-14)23(9-19-11)10-6-26(24,25)7-10/h9-10H,4-8H2,1-3H3.
What are the key properties of 3-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]thietane 1,1-dioxide?
3-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]thietane 1,1-dioxide has a molecular weight of 385.44 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 3-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]thietane 1,1-dioxide is sourced from PubChem (CID 86763484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).