3-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one

C23H31FN4O5S — CID 11443316

IUPAC3-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)CC(N)C(C)C)CC1
InChIInChI=1S/C23H31FN4O5S/c1-14(2)19(25)12-21(29)28-9-7-16(8-10-28)32-22-15(3)23(27-13-26-22)33-20-6-5-17(11-18(20)24)34(4,30)31/h5-6,11,13-14,16,19H,7-10,12,25H2,1-4H3
InChIKeyILSMGGRXRKWAEN-UHFFFAOYSA-N
MW494.59 g/mol
LogP2.86
Rot. Bonds8

About 3-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one

3-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one (PubChem CID 11443316) has the molecular formula C23H31FN4O5S and a molecular weight of 494.59 g/mol. Its IUPAC name is 3-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one
PubChem CID11443316
Molecular FormulaC23H31FN4O5S
Molecular Weight494.59 g/mol
Exact Mass494.20
IUPAC Name3-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)CC(N)C(C)C)CC1
InChIInChI=1S/C23H31FN4O5S/c1-14(2)19(25)12-21(29)28-9-7-16(8-10-28)32-22-15(3)23(27-13-26-22)33-20-6-5-17(11-18(20)24)34(4,30)31/h5-6,11,13-14,16,19H,7-10,12,25H2,1-4H3
InChIKeyILSMGGRXRKWAEN-UHFFFAOYSA-N
XLogP2.86
TPSA124.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one with MolForge

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Related Compounds

4-[6-(2-Fluoro-4-methanesulfonyl-phenoxy)-5-methyl-pyrimidin-4-yloxy]-piperidine-1-carboxylic acid isopropyl ester
CID 11503692
Isopropyl 4-(6-(2-fluoro-4-(methylsulfonyl)phenoxy)pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 54584625
Propan-2-yl 6-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545699
5-[4-[5-Ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 11191274
4-[5-ethyl-6-(2-fluoro-4-methanesulfonyl-phenoxy)-pyrimidin-4-yloxy]-piperidine-1-carboxylic Acid Isopropyl Ester
CID 11213815
propan-2-yl N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]carbamate
CID 11225410
5-[4-[6-(2-Fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methyl-1,2,4-oxadiazole
CID 11305790
N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-3-methylbutanamide
CID 11306129
Propan-2-yl 4-[6-[2,5-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11329723
N-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxycyclohexyl]-2-methylpropanamide
CID 11363287
3-Ethyl-5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1,2,4-oxadiazole
CID 11386019
2-Amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-1-one
CID 11454457

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 3-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one (CID 11443316) is 3-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 3-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 3-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)CC(N)C(C)C)CC1.
What is the InChIKey of 3-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one?
The InChIKey is ILSMGGRXRKWAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O5S/c1-14(2)19(25)12-21(29)28-9-7-16(8-10-28)32-22-15(3)23(27-13-26-22)33-20-6-5-17(11-18(20)24)34(4,30)31/h5-6,11,13-14,16,19H,7-10,12,25H2,1-4H3.
What are the key properties of 3-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one?
3-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one has a molecular weight of 494.59 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 11443316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).