1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one

C15H15F3N6O2S2 — CID 167201828

IUPAC1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(CC(F)(F)F)n(-c3cccc(N=S(C)(C)=O)n3)c2n1
InChIInChI=1S/C15H15F3N6O2S2/c1-27-14-19-7-9-12(21-14)24(23(13(9)25)8-15(16,17)18)11-6-4-5-10(20-11)22-28(2,3)26/h4-7H,8H2,1-3H3
InChIKeyWKOYSLNLTJVWLW-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.62
Rot. Bonds4

About 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one

1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 167201828) has the molecular formula C15H15F3N6O2S2 and a molecular weight of 432.45 g/mol. Its IUPAC name is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID167201828
Molecular FormulaC15H15F3N6O2S2
Molecular Weight432.45 g/mol
Exact Mass432.07
IUPAC Name1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCSc1ncc2c(=O)n(CC(F)(F)F)n(-c3cccc(N=S(C)(C)=O)n3)c2n1
InChIInChI=1S/C15H15F3N6O2S2/c1-27-14-19-7-9-12(21-14)24(23(13(9)25)8-15(16,17)18)11-6-4-5-10(20-11)22-28(2,3)26/h4-7H,8H2,1-3H3
InChIKeyWKOYSLNLTJVWLW-UHFFFAOYSA-N
XLogP2.62
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 167201828) is 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is CSc1ncc2c(=O)n(CC(F)(F)F)n(-c3cccc(N=S(C)(C)=O)n3)c2n1.
What is the InChIKey of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is WKOYSLNLTJVWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6O2S2/c1-27-14-19-7-9-12(21-14)24(23(13(9)25)8-15(16,17)18)11-6-4-5-10(20-11)22-28(2,3)26/h4-7H,8H2,1-3H3.
What are the key properties of 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one?
1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 432.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-6-methylsulfanyl-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 167201828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).