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

C17H17F3N4S2 — CID 18799975

IUPAC2-[1-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCC(C)c1csc2cnc(C(C)Sc3nc(N)cc(C(F)(F)F)n3)cc12
InChIInChI=1S/C17H17F3N4S2/c1-8(2)11-7-25-13-6-22-12(4-10(11)13)9(3)26-16-23-14(17(18,19)20)5-15(21)24-16/h4-9H,1-3H3,(H2,21,23,24)
InChIKeyVQLJFYLLSRZNMC-UHFFFAOYSA-N
MW398.48 g/mol
LogP5.66
Rot. Bonds4

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

2-[1-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 18799975) has the molecular formula C17H17F3N4S2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[1-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID18799975
Molecular FormulaC17H17F3N4S2
Molecular Weight398.48 g/mol
Exact Mass398.08
IUPAC Name2-[1-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCC(C)c1csc2cnc(C(C)Sc3nc(N)cc(C(F)(F)F)n3)cc12
InChIInChI=1S/C17H17F3N4S2/c1-8(2)11-7-25-13-6-22-12(4-10(11)13)9(3)26-16-23-14(17(18,19)20)5-15(21)24-16/h4-9H,1-3H3,(H2,21,23,24)
InChIKeyVQLJFYLLSRZNMC-UHFFFAOYSA-N
XLogP5.66
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-[1-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 18799975) is 2-[1-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[1-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[1-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine is CC(C)c1csc2cnc(C(C)Sc3nc(N)cc(C(F)(F)F)n3)cc12.
What is the InChIKey of 2-[1-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is VQLJFYLLSRZNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4S2/c1-8(2)11-7-25-13-6-22-12(4-10(11)13)9(3)26-16-23-14(17(18,19)20)5-15(21)24-16/h4-9H,1-3H3,(H2,21,23,24).
What are the key properties of 2-[1-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine?
2-[1-(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 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-propan-2-ylthieno[2,3-c]pyridin-5-yl)ethylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 18799975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).