propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate

C23H28FN3O5S — CID 143023173

IUPACpropan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ncnc(Oc3ccc(S(C)=O)cc3F)c2C2CC2)CC1
InChIInChI=1S/C23H28FN3O5S/c1-14(2)30-23(28)27-10-8-16(9-11-27)31-21-20(15-4-5-15)22(26-13-25-21)32-19-7-6-17(33(3)29)12-18(19)24/h6-7,12-16H,4-5,8-11H2,1-3H3
InChIKeyYELQVAOOSDFZFA-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.41
Rot. Bonds7

About propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 143023173) has the molecular formula C23H28FN3O5S and a molecular weight of 477.56 g/mol. Its IUPAC name is propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID143023173
Molecular FormulaC23H28FN3O5S
Molecular Weight477.56 g/mol
Exact Mass477.17
IUPAC Namepropan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2ncnc(Oc3ccc(S(C)=O)cc3F)c2C2CC2)CC1
InChIInChI=1S/C23H28FN3O5S/c1-14(2)30-23(28)27-10-8-16(9-11-27)31-21-20(15-4-5-15)22(26-13-25-21)32-19-7-6-17(33(3)29)12-18(19)24/h6-7,12-16H,4-5,8-11H2,1-3H3
InChIKeyYELQVAOOSDFZFA-UHFFFAOYSA-N
XLogP4.41
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-[2,5-difluoro-4-(2-hydroxyethyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11352022
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-[6-(2,5-difluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67540981
propan-2-yl 4-[6-[2-fluoro-4-(2-propan-2-yloxyethoxy)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11191059
propan-2-yl 4-[6-[2-fluoro-4-(methanesulfonamido)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11386126
propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856767
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-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11212412
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-(3-fluoro-1-oxidopyridin-1-ium-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856747
1-[4-[6-(2-fluoro-4-methylsulfinylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]hexan-2-one
CID 142990132

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 143023173) is propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2ncnc(Oc3ccc(S(C)=O)cc3F)c2C2CC2)CC1.
What is the InChIKey of propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is YELQVAOOSDFZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O5S/c1-14(2)30-23(28)27-10-8-16(9-11-27)31-21-20(15-4-5-15)22(26-13-25-21)32-19-7-6-17(33(3)29)12-18(19)24/h6-7,12-16H,4-5,8-11H2,1-3H3.
What are the key properties of propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 143023173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).