7-(2-fluoro-4-methylsulfanylphenyl)-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine

C22H22F2N6OS — CID 24898987

IUPAC7-(2-fluoro-4-methylsulfanylphenyl)-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESCSc1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)ncnc32)c(F)c1
InChIInChI=1S/C22H22F2N6OS/c1-32-16-2-3-19(18(24)10-16)30-9-6-17-20(30)27-13-28-21(17)31-15-4-7-29(8-5-15)22-25-11-14(23)12-26-22/h2-3,10-13,15H,4-9H2,1H3
InChIKeyQEIRSIRUSHHVSN-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.01
Rot. Bonds5

About 7-(2-fluoro-4-methylsulfanylphenyl)-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine

7-(2-fluoro-4-methylsulfanylphenyl)-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 24898987) has the molecular formula C22H22F2N6OS and a molecular weight of 456.52 g/mol. Its IUPAC name is 7-(2-fluoro-4-methylsulfanylphenyl)-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(2-fluoro-4-methylsulfanylphenyl)-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID24898987
Molecular FormulaC22H22F2N6OS
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Name7-(2-fluoro-4-methylsulfanylphenyl)-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESCSc1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)ncnc32)c(F)c1
InChIInChI=1S/C22H22F2N6OS/c1-32-16-2-3-19(18(24)10-16)30-9-6-17-20(30)27-13-28-21(17)31-15-4-7-29(8-5-15)22-25-11-14(23)12-26-22/h2-3,10-13,15H,4-9H2,1H3
InChIKeyQEIRSIRUSHHVSN-UHFFFAOYSA-N
XLogP4.01
TPSA67.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-7-(4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 143611867
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
methyl 2-ethyl-4-[[7-(2-fluoro-4-methylsulfanylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 69069324
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-methoxyethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 58017005
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
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
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
2-[4-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-5-fluoropyrimidine
CID 146078517

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-4-methylsulfanylphenyl)-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(2-fluoro-4-methylsulfanylphenyl)-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine (CID 24898987) is 7-(2-fluoro-4-methylsulfanylphenyl)-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(2-fluoro-4-methylsulfanylphenyl)-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(2-fluoro-4-methylsulfanylphenyl)-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine is CSc1ccc(N2CCc3c(OC4CCN(c5ncc(F)cn5)CC4)ncnc32)c(F)c1.
What is the InChIKey of 7-(2-fluoro-4-methylsulfanylphenyl)-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is QEIRSIRUSHHVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6OS/c1-32-16-2-3-19(18(24)10-16)30-9-6-17-20(30)27-13-28-21(17)31-15-4-7-29(8-5-15)22-25-11-14(23)12-26-22/h2-3,10-13,15H,4-9H2,1H3.
What are the key properties of 7-(2-fluoro-4-methylsulfanylphenyl)-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine?
7-(2-fluoro-4-methylsulfanylphenyl)-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 456.52 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-4-methylsulfanylphenyl)-4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxy-5,6-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 24898987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).