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

C22H29FN4O5S — CID 11454457

IUPAC2-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-1-one
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)C(N)C(C)C)CC1
InChIInChI=1S/C22H29FN4O5S/c1-13(2)19(24)22(28)27-9-7-15(8-10-27)31-20-14(3)21(26-12-25-20)32-18-6-5-16(11-17(18)23)33(4,29)30/h5-6,11-13,15,19H,7-10,24H2,1-4H3
InChIKeyRVRZBVYJKYHONI-UHFFFAOYSA-N
MW480.56 g/mol
LogP2.47
Rot. Bonds7

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

2-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-1-one (PubChem CID 11454457) has the molecular formula C22H29FN4O5S and a molecular weight of 480.56 g/mol. Its IUPAC name is 2-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-1-one
PubChem CID11454457
Molecular FormulaC22H29FN4O5S
Molecular Weight480.56 g/mol
Exact Mass480.18
IUPAC Name2-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-1-one
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)C(N)C(C)C)CC1
InChIInChI=1S/C22H29FN4O5S/c1-13(2)19(24)22(28)27-9-7-15(8-10-27)31-20-14(3)21(26-12-25-20)32-18-6-5-16(11-17(18)23)33(4,29)30/h5-6,11-13,15,19H,7-10,24H2,1-4H3
InChIKeyRVRZBVYJKYHONI-UHFFFAOYSA-N
XLogP2.47
TPSA124.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-1-one (CID 11454457) is 2-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-1-one is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)C(N)C(C)C)CC1.
What is the InChIKey of 2-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is RVRZBVYJKYHONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O5S/c1-13(2)19(24)22(28)27-9-7-15(8-10-27)31-20-14(3)21(26-12-25-20)32-18-6-5-16(11-17(18)23)33(4,29)30/h5-6,11-13,15,19H,7-10,24H2,1-4H3.
What are the key properties of 2-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-1-one?
2-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 480.56 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 11454457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).