1-(5-ethylpyrimidin-2-yl)-N-[2-[3-fluoro-4-(methylsulfonylmethyl)phenoxy]ethyl]-N-methylpiperidin-4-amine

C22H31FN4O3S — CID 71656234

IUPAC1-(5-ethylpyrimidin-2-yl)-N-[2-[3-fluoro-4-(methylsulfonylmethyl)phenoxy]ethyl]-N-methylpiperidin-4-amine
SMILESCCc1cnc(N2CCC(N(C)CCOc3ccc(CS(C)(=O)=O)c(F)c3)CC2)nc1
InChIInChI=1S/C22H31FN4O3S/c1-4-17-14-24-22(25-15-17)27-9-7-19(8-10-27)26(2)11-12-30-20-6-5-18(21(23)13-20)16-31(3,28)29/h5-6,13-15,19H,4,7-12,16H2,1-3H3
InChIKeyZYUDZDYBXMOPFE-UHFFFAOYSA-N
MW450.58 g/mol
LogP2.70
Rot. Bonds9

About 1-(5-ethylpyrimidin-2-yl)-N-[2-[3-fluoro-4-(methylsulfonylmethyl)phenoxy]ethyl]-N-methylpiperidin-4-amine

1-(5-ethylpyrimidin-2-yl)-N-[2-[3-fluoro-4-(methylsulfonylmethyl)phenoxy]ethyl]-N-methylpiperidin-4-amine (PubChem CID 71656234) has the molecular formula C22H31FN4O3S and a molecular weight of 450.58 g/mol. Its IUPAC name is 1-(5-ethylpyrimidin-2-yl)-N-[2-[3-fluoro-4-(methylsulfonylmethyl)phenoxy]ethyl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-(5-ethylpyrimidin-2-yl)-N-[2-[3-fluoro-4-(methylsulfonylmethyl)phenoxy]ethyl]-N-methylpiperidin-4-amine
PubChem CID71656234
Molecular FormulaC22H31FN4O3S
Molecular Weight450.58 g/mol
Exact Mass450.21
IUPAC Name1-(5-ethylpyrimidin-2-yl)-N-[2-[3-fluoro-4-(methylsulfonylmethyl)phenoxy]ethyl]-N-methylpiperidin-4-amine
SMILESCCc1cnc(N2CCC(N(C)CCOc3ccc(CS(C)(=O)=O)c(F)c3)CC2)nc1
InChIInChI=1S/C22H31FN4O3S/c1-4-17-14-24-22(25-15-17)27-9-7-19(8-10-27)26(2)11-12-30-20-6-5-18(21(23)13-20)16-31(3,28)29/h5-6,13-15,19H,4,7-12,16H2,1-3H3
InChIKeyZYUDZDYBXMOPFE-UHFFFAOYSA-N
XLogP2.70
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylpyrimidin-2-yl)-N-[2-[3-fluoro-4-(methylsulfonylmethyl)phenoxy]ethyl]-N-methylpiperidin-4-amine?
The IUPAC name of 1-(5-ethylpyrimidin-2-yl)-N-[2-[3-fluoro-4-(methylsulfonylmethyl)phenoxy]ethyl]-N-methylpiperidin-4-amine (CID 71656234) is 1-(5-ethylpyrimidin-2-yl)-N-[2-[3-fluoro-4-(methylsulfonylmethyl)phenoxy]ethyl]-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-(5-ethylpyrimidin-2-yl)-N-[2-[3-fluoro-4-(methylsulfonylmethyl)phenoxy]ethyl]-N-methylpiperidin-4-amine?
The canonical SMILES for 1-(5-ethylpyrimidin-2-yl)-N-[2-[3-fluoro-4-(methylsulfonylmethyl)phenoxy]ethyl]-N-methylpiperidin-4-amine is CCc1cnc(N2CCC(N(C)CCOc3ccc(CS(C)(=O)=O)c(F)c3)CC2)nc1.
What is the InChIKey of 1-(5-ethylpyrimidin-2-yl)-N-[2-[3-fluoro-4-(methylsulfonylmethyl)phenoxy]ethyl]-N-methylpiperidin-4-amine?
The InChIKey is ZYUDZDYBXMOPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O3S/c1-4-17-14-24-22(25-15-17)27-9-7-19(8-10-27)26(2)11-12-30-20-6-5-18(21(23)13-20)16-31(3,28)29/h5-6,13-15,19H,4,7-12,16H2,1-3H3.
What are the key properties of 1-(5-ethylpyrimidin-2-yl)-N-[2-[3-fluoro-4-(methylsulfonylmethyl)phenoxy]ethyl]-N-methylpiperidin-4-amine?
1-(5-ethylpyrimidin-2-yl)-N-[2-[3-fluoro-4-(methylsulfonylmethyl)phenoxy]ethyl]-N-methylpiperidin-4-amine has a molecular weight of 450.58 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylpyrimidin-2-yl)-N-[2-[3-fluoro-4-(methylsulfonylmethyl)phenoxy]ethyl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 71656234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).