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

C25H28FN5O4S — CID 24898105

IUPAC2-[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
SMILESCn1cccc1C(=O)CN1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C25H28FN5O4S/c1-29-10-3-4-22(29)23(32)15-30-11-7-17(8-12-30)35-25-19-9-13-31(24(19)27-16-28-25)21-6-5-18(14-20(21)26)36(2,33)34/h3-6,10,14,16-17H,7-9,11-13,15H2,1-2H3
InChIKeySTEIMQXDIYHCSS-UHFFFAOYSA-N
MW513.60 g/mol
LogP2.78
Rot. Bonds7

About 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

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 (PubChem CID 24898105) has the molecular formula C25H28FN5O4S and a molecular weight of 513.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID24898105
Molecular FormulaC25H28FN5O4S
Molecular Weight513.60 g/mol
Exact Mass513.18
IUPAC Name2-[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
SMILESCn1cccc1C(=O)CN1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1
InChIInChI=1S/C25H28FN5O4S/c1-29-10-3-4-22(29)23(32)15-30-11-7-17(8-12-30)35-25-19-9-13-31(24(19)27-16-28-25)21-6-5-18(14-20(21)26)36(2,33)34/h3-6,10,14,16-17H,7-9,11-13,15H2,1-2H3
InChIKeySTEIMQXDIYHCSS-UHFFFAOYSA-N
XLogP2.78
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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]-N,N-dimethylpiperidine-1-sulfonamide
CID 24899996
S-(3-chloropropyl) 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
CID 24897010
[4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]-imidazol-1-ylmethanone
CID 69059621
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone
CID 59856647
7-[2-fluoro-4-(1-methylpyrrol-2-yl)phenyl]-4-(1-methylpiperidin-4-yl)oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine;propan-2-yl formate
CID 143611857
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone
CID 59856865
1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 59856709
1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 59856921
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone
CID 59856842
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(5-pyridin-2-ylthiophen-2-yl)ethanone
CID 59856783

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cccc1C(=O)CN1CCC(Oc2ncnc3c2CCN3c2ccc(S(C)(=O)=O)cc2F)CC1.
What is the InChIKey of 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?
The InChIKey is STEIMQXDIYHCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4S/c1-29-10-3-4-22(29)23(32)15-30-11-7-17(8-12-30)35-25-19-9-13-31(24(19)27-16-28-25)21-6-5-18(14-20(21)26)36(2,33)34/h3-6,10,14,16-17H,7-9,11-13,15H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 513.60 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24898105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).