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

C24H32FN3O5S — CID 142990146

IUPAC1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-propan-2-yloxybutan-1-one
SMILESCc1c(Oc2ccc(S(C)=O)cc2F)ncnc1OC1CCN(C(=O)CCCOC(C)C)CC1
InChIInChI=1S/C24H32FN3O5S/c1-16(2)31-13-5-6-22(29)28-11-9-18(10-12-28)32-23-17(3)24(27-15-26-23)33-21-8-7-19(34(4)30)14-20(21)25/h7-8,14-16,18H,5-6,9-13H2,1-4H3
InChIKeyYUENNSQDDPAKRZ-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.03
Rot. Bonds10

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

1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-propan-2-yloxybutan-1-one (PubChem CID 142990146) has the molecular formula C24H32FN3O5S and a molecular weight of 493.60 g/mol. Its IUPAC name is 1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-propan-2-yloxybutan-1-one.

Molecular Properties

Compound Name1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-propan-2-yloxybutan-1-one
PubChem CID142990146
Molecular FormulaC24H32FN3O5S
Molecular Weight493.60 g/mol
Exact Mass493.20
IUPAC Name1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-propan-2-yloxybutan-1-one
SMILESCc1c(Oc2ccc(S(C)=O)cc2F)ncnc1OC1CCN(C(=O)CCCOC(C)C)CC1
InChIInChI=1S/C24H32FN3O5S/c1-16(2)31-13-5-6-22(29)28-11-9-18(10-12-28)32-23-17(3)24(27-15-26-23)33-21-8-7-19(34(4)30)14-20(21)25/h7-8,14-16,18H,5-6,9-13H2,1-4H3
InChIKeyYUENNSQDDPAKRZ-UHFFFAOYSA-N
XLogP4.03
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one
CID 142990132
propan-2-yl 4-[6-[2-fluoro-4-(2-propan-2-yloxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856823
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
propan-2-yl 4-[6-[2-fluoro-4-(2-propan-2-yloxyethoxy)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11191059
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
4-[6-[2-fluoro-4-(2-methoxyethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141175577
propan-2-yl 4-[5-methyl-6-[[2-methyl-6-(2-propan-2-yloxyethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856722
propan-2-yl 4-[6-[2-fluoro-4-[2-(2-methylpropoxy)ethoxy]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856761
propan-2-yl 4-[6-[2-fluoro-4-(2-pyrrolidin-1-ylethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856705
propan-2-yl 4-[6-[2-fluoro-4-(methanesulfonamido)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11386126
propan-2-yl 4-[6-(2,5-difluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67540981

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-propan-2-yloxybutan-1-one?
The IUPAC name of 1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-propan-2-yloxybutan-1-one (CID 142990146) is 1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-propan-2-yloxybutan-1-one.
What is the SMILES notation for 1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-propan-2-yloxybutan-1-one?
The canonical SMILES for 1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-propan-2-yloxybutan-1-one is Cc1c(Oc2ccc(S(C)=O)cc2F)ncnc1OC1CCN(C(=O)CCCOC(C)C)CC1.
What is the InChIKey of 1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-propan-2-yloxybutan-1-one?
The InChIKey is YUENNSQDDPAKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O5S/c1-16(2)31-13-5-6-22(29)28-11-9-18(10-12-28)32-23-17(3)24(27-15-26-23)33-21-8-7-19(34(4)30)14-20(21)25/h7-8,14-16,18H,5-6,9-13H2,1-4H3.
What are the key properties of 1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-propan-2-yloxybutan-1-one?
1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-propan-2-yloxybutan-1-one has a molecular weight of 493.60 g/mol, XLogP of 4.03, 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]-4-propan-2-yloxybutan-1-one is sourced from PubChem (CID 142990146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).