2-[1-(3-phenylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine

C20H15F3N4OS — CID 18799673

IUPAC2-[1-(3-phenylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCC(Sc1nc(N)cc(C(F)(F)F)n1)c1cc2c(-c3ccccc3)coc2cn1
InChIInChI=1S/C20H15F3N4OS/c1-11(29-19-26-17(20(21,22)23)8-18(24)27-19)15-7-13-14(10-28-16(13)9-25-15)12-5-3-2-4-6-12/h2-11H,1H3,(H2,24,26,27)
InChIKeyNXAPAIIDMQIAOP-UHFFFAOYSA-N
MW416.43 g/mol
LogP5.74
Rot. Bonds4

About 2-[1-(3-phenylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine

2-[1-(3-phenylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 18799673) has the molecular formula C20H15F3N4OS and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[1-(3-phenylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-(3-phenylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID18799673
Molecular FormulaC20H15F3N4OS
Molecular Weight416.43 g/mol
Exact Mass416.09
IUPAC Name2-[1-(3-phenylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCC(Sc1nc(N)cc(C(F)(F)F)n1)c1cc2c(-c3ccccc3)coc2cn1
InChIInChI=1S/C20H15F3N4OS/c1-11(29-19-26-17(20(21,22)23)8-18(24)27-19)15-7-13-14(10-28-16(13)9-25-15)12-5-3-2-4-6-12/h2-11H,1H3,(H2,24,26,27)
InChIKeyNXAPAIIDMQIAOP-UHFFFAOYSA-N
XLogP5.74
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.43
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-phenylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-[1-(3-phenylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 18799673) is 2-[1-(3-phenylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[1-(3-phenylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[1-(3-phenylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine is CC(Sc1nc(N)cc(C(F)(F)F)n1)c1cc2c(-c3ccccc3)coc2cn1.
What is the InChIKey of 2-[1-(3-phenylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is NXAPAIIDMQIAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4OS/c1-11(29-19-26-17(20(21,22)23)8-18(24)27-19)15-7-13-14(10-28-16(13)9-25-15)12-5-3-2-4-6-12/h2-11H,1H3,(H2,24,26,27).
What are the key properties of 2-[1-(3-phenylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
2-[1-(3-phenylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 416.43 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-phenylfuro[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 18799673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).