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

C24H27FN6O3S — CID 58017021

IUPAC4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESCCc1cnc(N2CCC(Oc3ncnc4c3CCN4c3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIInChI=1S/C24H27FN6O3S/c1-3-16-13-26-24(27-14-16)30-9-6-17(7-10-30)34-23-19-8-11-31(22(19)28-15-29-23)21-5-4-18(12-20(21)25)35(2,32)33/h4-5,12-15,17H,3,6-11H2,1-2H3
InChIKeyFJYUUPDEKQMFFA-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.11
Rot. Bonds6

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

4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 58017021) has the molecular formula C24H27FN6O3S and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID58017021
Molecular FormulaC24H27FN6O3S
Molecular Weight498.58 g/mol
Exact Mass498.18
IUPAC Name4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESCCc1cnc(N2CCC(Oc3ncnc4c3CCN4c3ccc(S(C)(=O)=O)cc3F)CC2)nc1
InChIInChI=1S/C24H27FN6O3S/c1-3-16-13-26-24(27-14-16)30-9-6-17(7-10-30)34-23-19-8-11-31(22(19)28-15-29-23)21-5-4-18(12-20(21)25)35(2,32)33/h4-5,12-15,17H,3,6-11H2,1-2H3
InChIKeyFJYUUPDEKQMFFA-UHFFFAOYSA-N
XLogP3.11
TPSA101.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Apd-668
CID 11705608
4-[1-(2-Fluoro-4-methanesulfonyl-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy]-piperidine-1-carboxylic acid tert-butyl ester
CID 53630394
isopropyl 4-(1-(4-(methylsulfonyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 11224944
1-Methylethyl 4-((7-(2-Fluoro-4-(methylsulfonyl)phenyl)-6,7-dihydro-5H-pyrrolo(2,3-d)pyrimidin-4-yl)oxy)-1-piperidinecarboxylate
CID 23653563
S-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
CID 24896777
S-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
CID 24896778
Tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 24897005
isopropyl 4-(6,7-dihydro-7-(4-(methylsulfonyl)phenyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 24897242
Methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 24897458
Ethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 24897459
Propan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 24897885
Phenyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbodithioate
CID 24899742

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine (CID 58017021) is 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine is CCc1cnc(N2CCC(Oc3ncnc4c3CCN4c3ccc(S(C)(=O)=O)cc3F)CC2)nc1.
What is the InChIKey of 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is FJYUUPDEKQMFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3S/c1-3-16-13-26-24(27-14-16)30-9-6-17(7-10-30)34-23-19-8-11-31(22(19)28-15-29-23)21-5-4-18(12-20(21)25)35(2,32)33/h4-5,12-15,17H,3,6-11H2,1-2H3.
What are the key properties of 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine?
4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 498.58 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxy-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 58017021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).