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

C22H24FN3O6S — CID 59856767

IUPACpropan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC#Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H24FN3O6S/c1-5-17-20(31-15-8-10-26(11-9-15)22(27)30-14(2)3)24-13-25-21(17)32-19-7-6-16(12-18(19)23)33(4,28)29/h1,6-7,12-15H,8-11H2,2-4H3
InChIKeyBRCVBBIOAMGPAQ-UHFFFAOYSA-N
MW477.51 g/mol
LogP3.18
Rot. Bonds6

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

propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 59856767) has the molecular formula C22H24FN3O6S and a molecular weight of 477.51 g/mol. Its IUPAC name is propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID59856767
Molecular FormulaC22H24FN3O6S
Molecular Weight477.51 g/mol
Exact Mass477.14
IUPAC Namepropan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESC#Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C22H24FN3O6S/c1-5-17-20(31-15-8-10-26(11-9-15)22(27)30-14(2)3)24-13-25-21(17)32-19-7-6-16(12-18(19)23)33(4,28)29/h1,6-7,12-15H,8-11H2,2-4H3
InChIKeyBRCVBBIOAMGPAQ-UHFFFAOYSA-N
XLogP3.18
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11212412
propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(trifluoromethoxy)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11488561
propan-2-yl 4-[6-(2-cyano-4-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 140516724
propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856797
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-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 59856786
4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 87195262
propan-2-yl 4-[6-(3-fluoro-1-oxidopyridin-1-ium-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856747
4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141105688
propan-2-yl 2-[6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 91547970
propan-2-yl 4-[5-cyclopropyl-6-(2-fluoro-4-methylsulfinylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 143023173
propan-2-yl 4-[5-cyano-6-(4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11224943

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 59856767) is propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate is C#Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is BRCVBBIOAMGPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O6S/c1-5-17-20(31-15-8-10-26(11-9-15)22(27)30-14(2)3)24-13-25-21(17)32-19-7-6-16(12-18(19)23)33(4,28)29/h1,6-7,12-15H,8-11H2,2-4H3.
What are the key properties of propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 477.51 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-ethynyl-6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59856767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).