1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one

C23H30FN3O4S — CID 142990132

IUPAC1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one
SMILESCCCCC(=O)CN1CCC(Oc2ncnc(Oc3ccc(S(C)=O)cc3F)c2C)CC1
InChIInChI=1S/C23H30FN3O4S/c1-4-5-6-17(28)14-27-11-9-18(10-12-27)30-22-16(2)23(26-15-25-22)31-21-8-7-19(32(3)29)13-20(21)24/h7-8,13,15,18H,4-6,9-12,14H2,1-3H3
InChIKeySBNVPEBQWRXPAK-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.06
Rot. Bonds10

About 1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one

1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one (PubChem CID 142990132) has the molecular formula C23H30FN3O4S and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one.

Molecular Properties

Compound Name1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one
PubChem CID142990132
Molecular FormulaC23H30FN3O4S
Molecular Weight463.58 g/mol
Exact Mass463.19
IUPAC Name1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one
SMILESCCCCC(=O)CN1CCC(Oc2ncnc(Oc3ccc(S(C)=O)cc3F)c2C)CC1
InChIInChI=1S/C23H30FN3O4S/c1-4-5-6-17(28)14-27-11-9-18(10-12-27)30-22-16(2)23(26-15-25-22)31-21-8-7-19(32(3)29)13-20(21)24/h7-8,13,15,18H,4-6,9-12,14H2,1-3H3
InChIKeySBNVPEBQWRXPAK-UHFFFAOYSA-N
XLogP4.06
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 142990107
1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-propan-2-yloxybutan-1-one
CID 142990146
propan-2-yl 4-[5-ethyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 143023181
propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 143023173
2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone
CID 69327708
2-[4-[6-[4-[(Z)-ethylidene(methyl)-λ4-sulfanyl]-2-fluorophenoxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(2-methyl-4-phenylfuran-3-yl)ethanone
CID 163476933
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone
CID 59856842
1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 59856709
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone
CID 59856647
1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 59856921
5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]pentanal
CID 87384042
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone
CID 59856865

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one?
The IUPAC name of 1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one (CID 142990132) is 1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one.
What is the SMILES notation for 1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one?
The canonical SMILES for 1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one is CCCCC(=O)CN1CCC(Oc2ncnc(Oc3ccc(S(C)=O)cc3F)c2C)CC1.
What is the InChIKey of 1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one?
The InChIKey is SBNVPEBQWRXPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4S/c1-4-5-6-17(28)14-27-11-9-18(10-12-27)30-22-16(2)23(26-15-25-22)31-21-8-7-19(32(3)29)13-20(21)24/h7-8,13,15,18H,4-6,9-12,14H2,1-3H3.
What are the key properties of 1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one?
1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one has a molecular weight of 463.58 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one is sourced from PubChem (CID 142990132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).