6-methylsulfanyl-2-[1-[3-(2,2,2-trifluoroethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine

C16H15F3N4OS2 — CID 23293915

IUPAC6-methylsulfanyl-2-[1-[3-(2,2,2-trifluoroethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine
SMILESCSc1cc(N)nc(SC(C)c2cc3c(CC(F)(F)F)coc3cn2)n1
InChIInChI=1S/C16H15F3N4OS2/c1-8(26-15-22-13(20)4-14(23-15)25-2)11-3-10-9(5-16(17,18)19)7-24-12(10)6-21-11/h3-4,6-8H,5H2,1-2H3,(H2,20,22,23)
InChIKeyZGXCUNFIVDSZKE-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.88
Rot. Bonds5

About 6-methylsulfanyl-2-[1-[3-(2,2,2-trifluoroethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine

6-methylsulfanyl-2-[1-[3-(2,2,2-trifluoroethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine (PubChem CID 23293915) has the molecular formula C16H15F3N4OS2 and a molecular weight of 400.45 g/mol. Its IUPAC name is 6-methylsulfanyl-2-[1-[3-(2,2,2-trifluoroethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methylsulfanyl-2-[1-[3-(2,2,2-trifluoroethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine
PubChem CID23293915
Molecular FormulaC16H15F3N4OS2
Molecular Weight400.45 g/mol
Exact Mass400.06
IUPAC Name6-methylsulfanyl-2-[1-[3-(2,2,2-trifluoroethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine
SMILESCSc1cc(N)nc(SC(C)c2cc3c(CC(F)(F)F)coc3cn2)n1
InChIInChI=1S/C16H15F3N4OS2/c1-8(26-15-22-13(20)4-14(23-15)25-2)11-3-10-9(5-16(17,18)19)7-24-12(10)6-21-11/h3-4,6-8H,5H2,1-2H3,(H2,20,22,23)
InChIKeyZGXCUNFIVDSZKE-UHFFFAOYSA-N
XLogP4.88
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-2-[1-[3-(2,2,2-trifluoroethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine?
The IUPAC name of 6-methylsulfanyl-2-[1-[3-(2,2,2-trifluoroethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine (CID 23293915) is 6-methylsulfanyl-2-[1-[3-(2,2,2-trifluoroethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine.
What is the SMILES notation for 6-methylsulfanyl-2-[1-[3-(2,2,2-trifluoroethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine?
The canonical SMILES for 6-methylsulfanyl-2-[1-[3-(2,2,2-trifluoroethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine is CSc1cc(N)nc(SC(C)c2cc3c(CC(F)(F)F)coc3cn2)n1.
What is the InChIKey of 6-methylsulfanyl-2-[1-[3-(2,2,2-trifluoroethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine?
The InChIKey is ZGXCUNFIVDSZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4OS2/c1-8(26-15-22-13(20)4-14(23-15)25-2)11-3-10-9(5-16(17,18)19)7-24-12(10)6-21-11/h3-4,6-8H,5H2,1-2H3,(H2,20,22,23).
What are the key properties of 6-methylsulfanyl-2-[1-[3-(2,2,2-trifluoroethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine?
6-methylsulfanyl-2-[1-[3-(2,2,2-trifluoroethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine has a molecular weight of 400.45 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-2-[1-[3-(2,2,2-trifluoroethyl)furo[2,3-c]pyridin-5-yl]ethylsulfanyl]pyrimidin-4-amine is sourced from PubChem (CID 23293915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).