2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone

C24H31FN4O6S — CID 69327708

IUPAC2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone
SMILESCCS(=O)(=O)c1ccc(Oc2ncnc(OC3CCN(CC(=O)N4CCOCC4)CC3)c2C)c(F)c1
InChIInChI=1S/C24H31FN4O6S/c1-3-36(31,32)19-4-5-21(20(25)14-19)35-24-17(2)23(26-16-27-24)34-18-6-8-28(9-7-18)15-22(30)29-10-12-33-13-11-29/h4-5,14,16,18H,3,6-13,15H2,1-2H3
InChIKeyGJPCPIQNKVEQDM-UHFFFAOYSA-N
MW522.60 g/mol
LogP2.21
Rot. Bonds8

About 2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone

2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 69327708) has the molecular formula C24H31FN4O6S and a molecular weight of 522.60 g/mol. Its IUPAC name is 2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone
PubChem CID69327708
Molecular FormulaC24H31FN4O6S
Molecular Weight522.60 g/mol
Exact Mass522.19
IUPAC Name2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone
SMILESCCS(=O)(=O)c1ccc(Oc2ncnc(OC3CCN(CC(=O)N4CCOCC4)CC3)c2C)c(F)c1
InChIInChI=1S/C24H31FN4O6S/c1-3-36(31,32)19-4-5-21(20(25)14-19)35-24-17(2)23(26-16-27-24)34-18-6-8-28(9-7-18)15-22(30)29-10-12-33-13-11-29/h4-5,14,16,18H,3,6-13,15H2,1-2H3
InChIKeyGJPCPIQNKVEQDM-UHFFFAOYSA-N
XLogP2.21
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone (CID 69327708) is 2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone is CCS(=O)(=O)c1ccc(Oc2ncnc(OC3CCN(CC(=O)N4CCOCC4)CC3)c2C)c(F)c1.
What is the InChIKey of 2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is GJPCPIQNKVEQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O6S/c1-3-36(31,32)19-4-5-21(20(25)14-19)35-24-17(2)23(26-16-27-24)34-18-6-8-28(9-7-18)15-22(30)29-10-12-33-13-11-29/h4-5,14,16,18H,3,6-13,15H2,1-2H3.
What are the key properties of 2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone?
2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 522.60 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 69327708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).