2-cyclobutylsulfinyl-6-pyrimidin-5-yl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine

C22H17F3N4OS2 — CID 176759637

IUPAC2-cyclobutylsulfinyl-6-pyrimidin-5-yl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine
SMILESNc1c(S(=O)C2CCC2)sc2nc(-c3cncnc3)cc(-c3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C22H17F3N4OS2/c23-22(24,25)14-6-4-12(5-7-14)16-8-17(13-9-27-11-28-10-13)29-20-18(16)19(26)21(31-20)32(30)15-2-1-3-15/h4-11,15H,1-3,26H2
InChIKeyRFMFUGDBLRGULO-UHFFFAOYSA-N
MW474.53 g/mol
LogP5.68
Rot. Bonds4

About 2-cyclobutylsulfinyl-6-pyrimidin-5-yl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine

2-cyclobutylsulfinyl-6-pyrimidin-5-yl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine (PubChem CID 176759637) has the molecular formula C22H17F3N4OS2 and a molecular weight of 474.53 g/mol. Its IUPAC name is 2-cyclobutylsulfinyl-6-pyrimidin-5-yl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name2-cyclobutylsulfinyl-6-pyrimidin-5-yl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine
PubChem CID176759637
Molecular FormulaC22H17F3N4OS2
Molecular Weight474.53 g/mol
Exact Mass474.08
IUPAC Name2-cyclobutylsulfinyl-6-pyrimidin-5-yl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine
SMILESNc1c(S(=O)C2CCC2)sc2nc(-c3cncnc3)cc(-c3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C22H17F3N4OS2/c23-22(24,25)14-6-4-12(5-7-14)16-8-17(13-9-27-11-28-10-13)29-20-18(16)19(26)21(31-20)32(30)15-2-1-3-15/h4-11,15H,1-3,26H2
InChIKeyRFMFUGDBLRGULO-UHFFFAOYSA-N
XLogP5.68
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylsulfinyl-6-pyrimidin-5-yl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine?
The IUPAC name of 2-cyclobutylsulfinyl-6-pyrimidin-5-yl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine (CID 176759637) is 2-cyclobutylsulfinyl-6-pyrimidin-5-yl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine.
What is the SMILES notation for 2-cyclobutylsulfinyl-6-pyrimidin-5-yl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine?
The canonical SMILES for 2-cyclobutylsulfinyl-6-pyrimidin-5-yl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine is Nc1c(S(=O)C2CCC2)sc2nc(-c3cncnc3)cc(-c3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 2-cyclobutylsulfinyl-6-pyrimidin-5-yl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine?
The InChIKey is RFMFUGDBLRGULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4OS2/c23-22(24,25)14-6-4-12(5-7-14)16-8-17(13-9-27-11-28-10-13)29-20-18(16)19(26)21(31-20)32(30)15-2-1-3-15/h4-11,15H,1-3,26H2.
What are the key properties of 2-cyclobutylsulfinyl-6-pyrimidin-5-yl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine?
2-cyclobutylsulfinyl-6-pyrimidin-5-yl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine has a molecular weight of 474.53 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylsulfinyl-6-pyrimidin-5-yl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-3-amine is sourced from PubChem (CID 176759637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).