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

C24H22F3N5O2S2 — CID 167341504

IUPAC2-[[5-[3-amino-2-cyclobutylsulfinyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol
SMILESNc1c(S(=O)C2CCC2)sc2nc(-c3cnc(NCCO)nc3)cc(-c3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C24H22F3N5O2S2/c25-24(26,27)15-6-4-13(5-7-15)17-10-18(14-11-30-23(31-12-14)29-8-9-33)32-21-19(17)20(28)22(35-21)36(34)16-2-1-3-16/h4-7,10-12,16,33H,1-3,8-9,28H2,(H,29,30,31)
InChIKeyCYQJNGQBXWBWTB-UHFFFAOYSA-N
MW533.60 g/mol
LogP5.09
Rot. Bonds7

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

2-[[5-[3-amino-2-cyclobutylsulfinyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol (PubChem CID 167341504) has the molecular formula C24H22F3N5O2S2 and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-[[5-[3-amino-2-cyclobutylsulfinyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[5-[3-amino-2-cyclobutylsulfinyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol
PubChem CID167341504
Molecular FormulaC24H22F3N5O2S2
Molecular Weight533.60 g/mol
Exact Mass533.12
IUPAC Name2-[[5-[3-amino-2-cyclobutylsulfinyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol
SMILESNc1c(S(=O)C2CCC2)sc2nc(-c3cnc(NCCO)nc3)cc(-c3ccc(C(F)(F)F)cc3)c12
InChIInChI=1S/C24H22F3N5O2S2/c25-24(26,27)15-6-4-13(5-7-15)17-10-18(14-11-30-23(31-12-14)29-8-9-33)32-21-19(17)20(28)22(35-21)36(34)16-2-1-3-16/h4-7,10-12,16,33H,1-3,8-9,28H2,(H,29,30,31)
InChIKeyCYQJNGQBXWBWTB-UHFFFAOYSA-N
XLogP5.09
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-amino-2-cyclobutylsulfinyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[5-[3-amino-2-cyclobutylsulfinyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol (CID 167341504) is 2-[[5-[3-amino-2-cyclobutylsulfinyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[5-[3-amino-2-cyclobutylsulfinyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[5-[3-amino-2-cyclobutylsulfinyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol is Nc1c(S(=O)C2CCC2)sc2nc(-c3cnc(NCCO)nc3)cc(-c3ccc(C(F)(F)F)cc3)c12.
What is the InChIKey of 2-[[5-[3-amino-2-cyclobutylsulfinyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol?
The InChIKey is CYQJNGQBXWBWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2S2/c25-24(26,27)15-6-4-13(5-7-15)17-10-18(14-11-30-23(31-12-14)29-8-9-33)32-21-19(17)20(28)22(35-21)36(34)16-2-1-3-16/h4-7,10-12,16,33H,1-3,8-9,28H2,(H,29,30,31).
What are the key properties of 2-[[5-[3-amino-2-cyclobutylsulfinyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol?
2-[[5-[3-amino-2-cyclobutylsulfinyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol has a molecular weight of 533.60 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-amino-2-cyclobutylsulfinyl-4-[4-(trifluoromethyl)phenyl]thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 167341504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).