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

C17H17F3N4S2 — CID 67627643

IUPAC2-[2-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCC(C)c1csc2cnc(CCSc3nc(N)cc(C(F)(F)F)n3)cc12
InChIInChI=1S/C17H17F3N4S2/c1-9(2)12-8-26-13-7-22-10(5-11(12)13)3-4-25-16-23-14(17(18,19)20)6-15(21)24-16/h5-9H,3-4H2,1-2H3,(H2,21,23,24)
InChIKeyDIYHLJGSDSDPAG-UHFFFAOYSA-N
MW398.48 g/mol
LogP5.15
Rot. Bonds5

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

2-[2-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 67627643) has the molecular formula C17H17F3N4S2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[2-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID67627643
Molecular FormulaC17H17F3N4S2
Molecular Weight398.48 g/mol
Exact Mass398.08
IUPAC Name2-[2-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCC(C)c1csc2cnc(CCSc3nc(N)cc(C(F)(F)F)n3)cc12
InChIInChI=1S/C17H17F3N4S2/c1-9(2)12-8-26-13-7-22-10(5-11(12)13)3-4-25-16-23-14(17(18,19)20)6-15(21)24-16/h5-9H,3-4H2,1-2H3,(H2,21,23,24)
InChIKeyDIYHLJGSDSDPAG-UHFFFAOYSA-N
XLogP5.15
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-[2-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 67627643) is 2-[2-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[2-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[2-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine is CC(C)c1csc2cnc(CCSc3nc(N)cc(C(F)(F)F)n3)cc12.
What is the InChIKey of 2-[2-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is DIYHLJGSDSDPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4S2/c1-9(2)12-8-26-13-7-22-10(5-11(12)13)3-4-25-16-23-14(17(18,19)20)6-15(21)24-16/h5-9H,3-4H2,1-2H3,(H2,21,23,24).
What are the key properties of 2-[2-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
2-[2-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 398.48 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 67627643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).