[5-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]oxypyrimidin-4-yl] (2S)-2-amino-3-(2-fluoro-4-methylsulfonylphenyl)propanoate

C25H31FN4O7S — CID 69327802

IUPAC[5-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]oxypyrimidin-4-yl] (2S)-2-amino-3-(2-fluoro-4-methylsulfonylphenyl)propanoate
SMILESCc1c(OC(=O)[C@@H](N)Cc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C25H31FN4O7S/c1-15-22(36-17-7-9-30(10-8-17)24(31)21-4-3-11-35-21)28-14-29-23(15)37-25(32)20(27)12-16-5-6-18(13-19(16)26)38(2,33)34/h5-6,13-14,17,20-21H,3-4,7-12,27H2,1-2H3/t20-,21?/m0/s1
InChIKeyOUYFDQAKHROAFI-BGERDNNASA-N
MW550.61 g/mol
LogP1.35
Rot. Bonds8

About [5-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]oxypyrimidin-4-yl] (2S)-2-amino-3-(2-fluoro-4-methylsulfonylphenyl)propanoate

[5-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]oxypyrimidin-4-yl] (2S)-2-amino-3-(2-fluoro-4-methylsulfonylphenyl)propanoate (PubChem CID 69327802) has the molecular formula C25H31FN4O7S and a molecular weight of 550.61 g/mol. Its IUPAC name is [5-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]oxypyrimidin-4-yl] (2S)-2-amino-3-(2-fluoro-4-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[5-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]oxypyrimidin-4-yl] (2S)-2-amino-3-(2-fluoro-4-methylsulfonylphenyl)propanoate
PubChem CID69327802
Molecular FormulaC25H31FN4O7S
Molecular Weight550.61 g/mol
Exact Mass550.19
IUPAC Name[5-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]oxypyrimidin-4-yl] (2S)-2-amino-3-(2-fluoro-4-methylsulfonylphenyl)propanoate
SMILESCc1c(OC(=O)[C@@H](N)Cc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C25H31FN4O7S/c1-15-22(36-17-7-9-30(10-8-17)24(31)21-4-3-11-35-21)28-14-29-23(15)37-25(32)20(27)12-16-5-6-18(13-19(16)26)38(2,33)34/h5-6,13-14,17,20-21H,3-4,7-12,27H2,1-2H3/t20-,21?/m0/s1
InChIKeyOUYFDQAKHROAFI-BGERDNNASA-N
XLogP1.35
TPSA151.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

propan-2-yl 4-[6-[(2S)-2-amino-3-[2-fluoro-4-[5-(propan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoyl]oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 69328460
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone
CID 59856842
1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 90832316
2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-(3-fluorophenyl)ethanone
CID 59856647
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-[4-(trifluoromethyl)phenyl]ethanone
CID 59856865
1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 59856921
1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one
CID 59856727
1-[4-[7-(2-fluoro-4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 57413809
2-methoxyethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 58017005
5-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 59856806
2-[4-[6-(4-ethylsulfonyl-2-fluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-1-morpholin-4-ylethanone
CID 69327708

Frequently Asked Questions

What is the IUPAC name of [5-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]oxypyrimidin-4-yl] (2S)-2-amino-3-(2-fluoro-4-methylsulfonylphenyl)propanoate?
The IUPAC name of [5-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]oxypyrimidin-4-yl] (2S)-2-amino-3-(2-fluoro-4-methylsulfonylphenyl)propanoate (CID 69327802) is [5-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]oxypyrimidin-4-yl] (2S)-2-amino-3-(2-fluoro-4-methylsulfonylphenyl)propanoate.
What is the SMILES notation for [5-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]oxypyrimidin-4-yl] (2S)-2-amino-3-(2-fluoro-4-methylsulfonylphenyl)propanoate?
The canonical SMILES for [5-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]oxypyrimidin-4-yl] (2S)-2-amino-3-(2-fluoro-4-methylsulfonylphenyl)propanoate is Cc1c(OC(=O)[C@@H](N)Cc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of [5-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]oxypyrimidin-4-yl] (2S)-2-amino-3-(2-fluoro-4-methylsulfonylphenyl)propanoate?
The InChIKey is OUYFDQAKHROAFI-BGERDNNASA-N. The full InChI is InChI=1S/C25H31FN4O7S/c1-15-22(36-17-7-9-30(10-8-17)24(31)21-4-3-11-35-21)28-14-29-23(15)37-25(32)20(27)12-16-5-6-18(13-19(16)26)38(2,33)34/h5-6,13-14,17,20-21H,3-4,7-12,27H2,1-2H3/t20-,21?/m0/s1.
What are the key properties of [5-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]oxypyrimidin-4-yl] (2S)-2-amino-3-(2-fluoro-4-methylsulfonylphenyl)propanoate?
[5-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]oxypyrimidin-4-yl] (2S)-2-amino-3-(2-fluoro-4-methylsulfonylphenyl)propanoate has a molecular weight of 550.61 g/mol, XLogP of 1.35, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-6-[1-(oxolane-2-carbonyl)piperidin-4-yl]oxypyrimidin-4-yl] (2S)-2-amino-3-(2-fluoro-4-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 69327802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).