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

C16H22F2N6O2S — CID 151912950

IUPAC3-[5-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide
SMILESCCCCc1nc(N2CCC(F)(F)C2)c2nnn(C3CCS(=O)(=O)C3)c2n1
InChIInChI=1S/C16H22F2N6O2S/c1-2-3-4-12-19-14(23-7-6-16(17,18)10-23)13-15(20-12)24(22-21-13)11-5-8-27(25,26)9-11/h11H,2-10H2,1H3
InChIKeySVDXSDUFKONUKK-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.77
Rot. Bonds5

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

3-[5-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide (PubChem CID 151912950) has the molecular formula C16H22F2N6O2S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-[5-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[5-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide
PubChem CID151912950
Molecular FormulaC16H22F2N6O2S
Molecular Weight400.46 g/mol
Exact Mass400.15
IUPAC Name3-[5-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide
SMILESCCCCc1nc(N2CCC(F)(F)C2)c2nnn(C3CCS(=O)(=O)C3)c2n1
InChIInChI=1S/C16H22F2N6O2S/c1-2-3-4-12-19-14(23-7-6-16(17,18)10-23)13-15(20-12)24(22-21-13)11-5-8-27(25,26)9-11/h11H,2-10H2,1H3
InChIKeySVDXSDUFKONUKK-UHFFFAOYSA-N
XLogP1.77
TPSA93.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[5-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide (CID 151912950) is 3-[5-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-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[5-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide is CCCCc1nc(N2CCC(F)(F)C2)c2nnn(C3CCS(=O)(=O)C3)c2n1.
What is the InChIKey of 3-[5-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide?
The InChIKey is SVDXSDUFKONUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N6O2S/c1-2-3-4-12-19-14(23-7-6-16(17,18)10-23)13-15(20-12)24(22-21-13)11-5-8-27(25,26)9-11/h11H,2-10H2,1H3.
What are the key properties of 3-[5-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide?
3-[5-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 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 151912950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).