S-(3-chloropropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate

C22H26ClFN4O4S2 — CID 24897010

IUPACS-(3-chloropropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
SMILESCS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C(=O)SCCCCl)CC4)ncnc32)c(F)c1
InChIInChI=1S/C22H26ClFN4O4S2/c1-34(30,31)16-3-4-19(18(24)13-16)28-11-7-17-20(28)25-14-26-21(17)32-15-5-9-27(10-6-15)22(29)33-12-2-8-23/h3-4,13-15H,2,5-12H2,1H3
InChIKeyYQADDSBGHXXZAS-UHFFFAOYSA-N
MW529.06 g/mol
LogP4.04
Rot. Bonds7

About S-(3-chloropropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate

S-(3-chloropropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate (PubChem CID 24897010) has the molecular formula C22H26ClFN4O4S2 and a molecular weight of 529.06 g/mol. Its IUPAC name is S-(3-chloropropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate.

Molecular Properties

Compound NameS-(3-chloropropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
PubChem CID24897010
Molecular FormulaC22H26ClFN4O4S2
Molecular Weight529.06 g/mol
Exact Mass528.11
IUPAC NameS-(3-chloropropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
SMILESCS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C(=O)SCCCCl)CC4)ncnc32)c(F)c1
InChIInChI=1S/C22H26ClFN4O4S2/c1-34(30,31)16-3-4-19(18(24)13-16)28-11-7-17-20(28)25-14-26-21(17)32-15-5-9-27(10-6-15)22(29)33-12-2-8-23/h3-4,13-15H,2,5-12H2,1H3
InChIKeyYQADDSBGHXXZAS-UHFFFAOYSA-N
XLogP4.04
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.06
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 58017005
[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone
CID 69059621
4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-N,N-dimethylpiperidine-1-sulfonamide
CID 24899996
2-[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-1-(1-methylpyrrol-2-yl)ethanone
CID 24898105
N-[1-amino-2-[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]ethylidene]-4-methoxybenzamide
CID 143611859
propan-2-yl 4-[[7-[4-(methylsulfonimidoyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 58017009
2-methylpropyl 4-[[1-(2-fluoro-4-methylsulfonylphenyl)-2,3-dihydroindol-4-yl]oxy]piperidine-1-carboxylate
CID 68843270
propan-2-yl 4-[[7-(2,5-difluoro-4-methylsulfinylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 68843092
methyl 2-ethyl-4-[[7-(2-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 69069324
7-(2-fluoro-4-methylsulfanylphenyl)-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 24898987
1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 57413809
7-[2-fluoro-4-[(R)-methylsulfinyl]phenyl]-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 24898989

Frequently Asked Questions

What is the IUPAC name of S-(3-chloropropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?
The IUPAC name of S-(3-chloropropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate (CID 24897010) is S-(3-chloropropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate.
What is the SMILES notation for S-(3-chloropropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?
The canonical SMILES for S-(3-chloropropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate is CS(=O)(=O)c1ccc(N2CCc3c(OC4CCN(C(=O)SCCCCl)CC4)ncnc32)c(F)c1.
What is the InChIKey of S-(3-chloropropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?
The InChIKey is YQADDSBGHXXZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN4O4S2/c1-34(30,31)16-3-4-19(18(24)13-16)28-11-7-17-20(28)25-14-26-21(17)32-15-5-9-27(10-6-15)22(29)33-12-2-8-23/h3-4,13-15H,2,5-12H2,1H3.
What are the key properties of S-(3-chloropropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate?
S-(3-chloropropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate has a molecular weight of 529.06 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-chloropropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate is sourced from PubChem (CID 24897010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).