[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

C17H25FN4O4S — CID 91815905

IUPAC[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCCc1ncnc(OC2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)c1F
InChIInChI=1S/C17H25FN4O4S/c1-3-14-15(18)16(20-11-19-14)26-13-6-7-21(10-13)17(23)12-4-8-22(9-5-12)27(2,24)25/h11-13H,3-10H2,1-2H3
InChIKeyYBQCAGBIYURPGU-UHFFFAOYSA-N
MW400.48 g/mol
LogP0.83
Rot. Bonds5

About [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 91815905) has the molecular formula C17H25FN4O4S and a molecular weight of 400.48 g/mol. Its IUPAC name is [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID91815905
Molecular FormulaC17H25FN4O4S
Molecular Weight400.48 g/mol
Exact Mass400.16
IUPAC Name[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCCc1ncnc(OC2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)c1F
InChIInChI=1S/C17H25FN4O4S/c1-3-14-15(18)16(20-11-19-14)26-13-6-7-21(10-13)17(23)12-4-8-22(9-5-12)27(2,24)25/h11-13H,3-10H2,1-2H3
InChIKeyYBQCAGBIYURPGU-UHFFFAOYSA-N
XLogP0.83
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-((3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)sulfonyl)ethyl)piperidine-2,6-dione
CID 119100497
3-(2-(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)-2-oxoethyl)-5,6-dimethylpyrimidin-4(3H)-one
CID 121017713
2-cyclopropyl-1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]ethanone
CID 124856133
1-(3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)-2-methoxyethanone
CID 91815903
2-Cyclopropyl-1-(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)ethanone
CID 91815907
2-(Cyclopentylthio)-1-(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)ethanone
CID 119100438
1-(3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)pent-4-en-1-one
CID 119100448
1-(3-((6-Ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 119100453
(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 119100476
4-((1-(Cyclopropylsulfonyl)pyrrolidin-3-yl)oxy)-6-ethyl-5-fluoropyrimidine
CID 119100499
Ethyl 4-(3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidin-1-yl)-4-oxobutanoate
CID 121017685
Ethyl 3-((6-ethyl-5-fluoropyrimidin-4-yl)oxy)pyrrolidine-1-carboxylate
CID 121017696

Frequently Asked Questions

What is the IUPAC name of [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 91815905) is [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is CCc1ncnc(OC2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)c1F.
What is the InChIKey of [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is YBQCAGBIYURPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O4S/c1-3-14-15(18)16(20-11-19-14)26-13-6-7-21(10-13)17(23)12-4-8-22(9-5-12)27(2,24)25/h11-13H,3-10H2,1-2H3.
What are the key properties of [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 400.48 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 91815905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).