2-[[5-[3-amino-2-cyclobutylsulfanyl-4-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol

C22H21FN6OS2 — CID 149406298

IUPAC2-[[5-[3-amino-2-cyclobutylsulfanyl-4-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol
SMILESNc1c(SC2CCC2)sc2nc(-c3cnc(NCCO)nc3)cc(-c3ncccc3F)c12
InChIInChI=1S/C22H21FN6OS2/c23-15-5-2-6-25-19(15)14-9-16(12-10-27-22(28-11-12)26-7-8-30)29-20-17(14)18(24)21(32-20)31-13-3-1-4-13/h2,5-6,9-11,13,30H,1,3-4,7-8,24H2,(H,26,27,28)
InChIKeyYQJAVVILVFBXFR-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.59
Rot. Bonds7

About 2-[[5-[3-amino-2-cyclobutylsulfanyl-4-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol

2-[[5-[3-amino-2-cyclobutylsulfanyl-4-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol (PubChem CID 149406298) has the molecular formula C22H21FN6OS2 and a molecular weight of 468.58 g/mol. Its IUPAC name is 2-[[5-[3-amino-2-cyclobutylsulfanyl-4-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[5-[3-amino-2-cyclobutylsulfanyl-4-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol
PubChem CID149406298
Molecular FormulaC22H21FN6OS2
Molecular Weight468.58 g/mol
Exact Mass468.12
IUPAC Name2-[[5-[3-amino-2-cyclobutylsulfanyl-4-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol
SMILESNc1c(SC2CCC2)sc2nc(-c3cnc(NCCO)nc3)cc(-c3ncccc3F)c12
InChIInChI=1S/C22H21FN6OS2/c23-15-5-2-6-25-19(15)14-9-16(12-10-27-22(28-11-12)26-7-8-30)29-20-17(14)18(24)21(32-20)31-13-3-1-4-13/h2,5-6,9-11,13,30H,1,3-4,7-8,24H2,(H,26,27,28)
InChIKeyYQJAVVILVFBXFR-UHFFFAOYSA-N
XLogP4.59
TPSA109.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-amino-2-cyclobutylsulfanyl-4-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[5-[3-amino-2-cyclobutylsulfanyl-4-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol (CID 149406298) is 2-[[5-[3-amino-2-cyclobutylsulfanyl-4-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[5-[3-amino-2-cyclobutylsulfanyl-4-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[5-[3-amino-2-cyclobutylsulfanyl-4-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol is Nc1c(SC2CCC2)sc2nc(-c3cnc(NCCO)nc3)cc(-c3ncccc3F)c12.
What is the InChIKey of 2-[[5-[3-amino-2-cyclobutylsulfanyl-4-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol?
The InChIKey is YQJAVVILVFBXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6OS2/c23-15-5-2-6-25-19(15)14-9-16(12-10-27-22(28-11-12)26-7-8-30)29-20-17(14)18(24)21(32-20)31-13-3-1-4-13/h2,5-6,9-11,13,30H,1,3-4,7-8,24H2,(H,26,27,28).
What are the key properties of 2-[[5-[3-amino-2-cyclobutylsulfanyl-4-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol?
2-[[5-[3-amino-2-cyclobutylsulfanyl-4-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol has a molecular weight of 468.58 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-amino-2-cyclobutylsulfanyl-4-(3-fluoro-2-pyridinyl)thieno[2,3-b]pyridin-6-yl]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 149406298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).