[1-[[5-methylsulfinyl-2-[4-[4-(trifluoro-λ4-sulfanyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]methanol

C21H27F3N4O2S2 — CID 176867473

IUPAC[1-[[5-methylsulfinyl-2-[4-[4-(trifluoro-λ4-sulfanyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESCS(=O)c1cnc(N2CCC(c3ccc(S(F)(F)F)cc3)CC2)nc1NC1(CO)CCC1
InChIInChI=1S/C21H27F3N4O2S2/c1-31(30)18-13-25-20(26-19(18)27-21(14-29)9-2-10-21)28-11-7-16(8-12-28)15-3-5-17(6-4-15)32(22,23)24/h3-6,13,16,29H,2,7-12,14H2,1H3,(H,25,26,27)
InChIKeyRAYOQIZOHBHINF-UHFFFAOYSA-N
MW488.60 g/mol
LogP4.74
Rot. Bonds7

About [1-[[5-methylsulfinyl-2-[4-[4-(trifluoro-λ4-sulfanyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]methanol

[1-[[5-methylsulfinyl-2-[4-[4-(trifluoro-λ4-sulfanyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]methanol (PubChem CID 176867473) has the molecular formula C21H27F3N4O2S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is [1-[[5-methylsulfinyl-2-[4-[4-(trifluoro-λ4-sulfanyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[[5-methylsulfinyl-2-[4-[4-(trifluoro-λ4-sulfanyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]methanol
PubChem CID176867473
Molecular FormulaC21H27F3N4O2S2
Molecular Weight488.60 g/mol
Exact Mass488.15
IUPAC Name[1-[[5-methylsulfinyl-2-[4-[4-(trifluoro-λ4-sulfanyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESCS(=O)c1cnc(N2CCC(c3ccc(S(F)(F)F)cc3)CC2)nc1NC1(CO)CCC1
InChIInChI=1S/C21H27F3N4O2S2/c1-31(30)18-13-25-20(26-19(18)27-21(14-29)9-2-10-21)28-11-7-16(8-12-28)15-3-5-17(6-4-15)32(22,23)24/h3-6,13,16,29H,2,7-12,14H2,1H3,(H,25,26,27)
InChIKeyRAYOQIZOHBHINF-UHFFFAOYSA-N
XLogP4.74
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[[2-[4-(4-chlorophenyl)azepan-1-yl]-5-methylsulfinylpyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866908
[1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-[(R)-methylsulfinyl]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866937
[1-[[7-[4-(4-chlorophenyl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol
CID 176868650
[1-[[(5R)-2-[4-(4-chlorophenyl)piperidin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868702
[1-[[(5S)-2-[4-(4-chlorophenyl)piperidin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868979
[1-[[(5S)-7,7-difluoro-5-oxo-2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidin-1-yl]-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868988
[1-[[(1S)-5-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176866240
[1-[[(1S)-5-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-1-oxo-[1,3]oxathiolo[5,4-d]pyrimidin-7-yl]amino]cyclobutyl]methanol
CID 176869340
[1-[[2-[4-(2,3-dihydro-1H-inden-5-yl)piperidin-1-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866569
[1-[[(7S)-11-[4-(4-chlorophenyl)piperidin-1-yl]-7-oxo-7λ4-thia-10,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-trien-9-yl]amino]cyclobutyl]methanol
CID 176866963
[1-[[7-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-1-methyl-4-[(R)-methylsulfinyl]-2,3-dihydropyrrolo[2,3-c]pyridin-5-yl]amino]cyclobutyl]methanol
CID 176867818
[1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-λ6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[6H-thieno[3,2-d]pyrimidine-7,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176868090

Frequently Asked Questions

What is the IUPAC name of [1-[[5-methylsulfinyl-2-[4-[4-(trifluoro-λ4-sulfanyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The IUPAC name of [1-[[5-methylsulfinyl-2-[4-[4-(trifluoro-λ4-sulfanyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]methanol (CID 176867473) is [1-[[5-methylsulfinyl-2-[4-[4-(trifluoro-λ4-sulfanyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for [1-[[5-methylsulfinyl-2-[4-[4-(trifluoro-λ4-sulfanyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The canonical SMILES for [1-[[5-methylsulfinyl-2-[4-[4-(trifluoro-λ4-sulfanyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]methanol is CS(=O)c1cnc(N2CCC(c3ccc(S(F)(F)F)cc3)CC2)nc1NC1(CO)CCC1.
What is the InChIKey of [1-[[5-methylsulfinyl-2-[4-[4-(trifluoro-λ4-sulfanyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]methanol?
The InChIKey is RAYOQIZOHBHINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O2S2/c1-31(30)18-13-25-20(26-19(18)27-21(14-29)9-2-10-21)28-11-7-16(8-12-28)15-3-5-17(6-4-15)32(22,23)24/h3-6,13,16,29H,2,7-12,14H2,1H3,(H,25,26,27).
What are the key properties of [1-[[5-methylsulfinyl-2-[4-[4-(trifluoro-λ4-sulfanyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]methanol?
[1-[[5-methylsulfinyl-2-[4-[4-(trifluoro-λ4-sulfanyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]methanol has a molecular weight of 488.60 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-methylsulfinyl-2-[4-[4-(trifluoro-λ4-sulfanyl)phenyl]piperidin-1-yl]pyrimidin-4-yl]amino]cyclobutyl]methanol is sourced from PubChem (CID 176867473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).