[4-[6-(2-fluoro-4-thiophen-3-ylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate

C24H26FN3O5S — CID 68536818

IUPAC[4-[6-(2-fluoro-4-thiophen-3-ylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
SMILESCc1c(Oc2ccc(-c3ccsc3)cc2F)ncnc1OC1CCN(OC(=O)OC(C)C)CC1
InChIInChI=1S/C24H26FN3O5S/c1-15(2)30-24(29)33-28-9-6-19(7-10-28)31-22-16(3)23(27-14-26-22)32-21-5-4-17(12-20(21)25)18-8-11-34-13-18/h4-5,8,11-15,19H,6-7,9-10H2,1-3H3
InChIKeyKOHUPABWZPTRNL-UHFFFAOYSA-N
MW487.55 g/mol
LogP5.76
Rot. Bonds7

About [4-[6-(2-fluoro-4-thiophen-3-ylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate

[4-[6-(2-fluoro-4-thiophen-3-ylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate (PubChem CID 68536818) has the molecular formula C24H26FN3O5S and a molecular weight of 487.55 g/mol. Its IUPAC name is [4-[6-(2-fluoro-4-thiophen-3-ylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate.

Molecular Properties

Compound Name[4-[6-(2-fluoro-4-thiophen-3-ylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
PubChem CID68536818
Molecular FormulaC24H26FN3O5S
Molecular Weight487.55 g/mol
Exact Mass487.16
IUPAC Name[4-[6-(2-fluoro-4-thiophen-3-ylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
SMILESCc1c(Oc2ccc(-c3ccsc3)cc2F)ncnc1OC1CCN(OC(=O)OC(C)C)CC1
InChIInChI=1S/C24H26FN3O5S/c1-15(2)30-24(29)33-28-9-6-19(7-10-28)31-22-16(3)23(27-14-26-22)32-21-5-4-17(12-20(21)25)18-8-11-34-13-18/h4-5,8,11-15,19H,6-7,9-10H2,1-3H3
InChIKeyKOHUPABWZPTRNL-UHFFFAOYSA-N
XLogP5.76
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-fluoro-4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxyphenyl]acetic acid
CID 68534963
4-[5-methyl-6-(1-propan-2-yloxycarbonyloxypiperidin-4-yl)oxypyrimidin-4-yl]oxybenzenesulfonic acid
CID 87487791
[4-[6-[[6-(2-cyclopropyloxyethylamino)-2-methyl-3-pyridinyl]oxy]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
CID 68534224
[4-[6-(4-bromo-2,5-difluoroanilino)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
CID 68534036
[4-[6-[2,5-difluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
CID 68534067
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-(2-propan-2-yloxyethoxy)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11191059
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-(2,5-difluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67540981
propan-2-yl 4-[6-(3-fluoro-1-oxidopyridin-1-ium-4-yl)oxy-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856747
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-[2-fluoro-4-(2-pyrrolidin-1-ylethylcarbamoyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856705

Frequently Asked Questions

What is the IUPAC name of [4-[6-(2-fluoro-4-thiophen-3-ylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
The IUPAC name of [4-[6-(2-fluoro-4-thiophen-3-ylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate (CID 68536818) is [4-[6-(2-fluoro-4-thiophen-3-ylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate.
What is the SMILES notation for [4-[6-(2-fluoro-4-thiophen-3-ylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
The canonical SMILES for [4-[6-(2-fluoro-4-thiophen-3-ylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate is Cc1c(Oc2ccc(-c3ccsc3)cc2F)ncnc1OC1CCN(OC(=O)OC(C)C)CC1.
What is the InChIKey of [4-[6-(2-fluoro-4-thiophen-3-ylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
The InChIKey is KOHUPABWZPTRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O5S/c1-15(2)30-24(29)33-28-9-6-19(7-10-28)31-22-16(3)23(27-14-26-22)32-21-5-4-17(12-20(21)25)18-8-11-34-13-18/h4-5,8,11-15,19H,6-7,9-10H2,1-3H3.
What are the key properties of [4-[6-(2-fluoro-4-thiophen-3-ylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate?
[4-[6-(2-fluoro-4-thiophen-3-ylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate has a molecular weight of 487.55 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(2-fluoro-4-thiophen-3-ylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate is sourced from PubChem (CID 68536818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).