propan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate

C25H35FN4O5S — CID 59856786

IUPACpropan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N(CC1CCN(C(=O)OC(C)C)CC1)C(C)C
InChIInChI=1S/C25H35FN4O5S/c1-16(2)30(14-19-9-11-29(12-10-19)25(31)34-17(3)4)23-18(5)24(28-15-27-23)35-22-8-7-20(13-21(22)26)36(6,32)33/h7-8,13,15-17,19H,9-12,14H2,1-6H3
InChIKeyAUSHIJSUMCQIIA-UHFFFAOYSA-N
MW522.64 g/mol
LogP4.59
Rot. Bonds8

About propan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate

propan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate (PubChem CID 59856786) has the molecular formula C25H35FN4O5S and a molecular weight of 522.64 g/mol. Its IUPAC name is propan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate
PubChem CID59856786
Molecular FormulaC25H35FN4O5S
Molecular Weight522.64 g/mol
Exact Mass522.23
IUPAC Namepropan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate
SMILESCc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N(CC1CCN(C(=O)OC(C)C)CC1)C(C)C
InChIInChI=1S/C25H35FN4O5S/c1-16(2)30(14-19-9-11-29(12-10-19)25(31)34-17(3)4)23-18(5)24(28-15-27-23)35-22-8-7-20(13-21(22)26)36(6,32)33/h7-8,13,15-17,19H,9-12,14H2,1-6H3
InChIKeyAUSHIJSUMCQIIA-UHFFFAOYSA-N
XLogP4.59
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-(methanesulfonamido)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11386126
[4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174532243
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 2-[6-(2-fluoro-4-methylsulfonylphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 91547970
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 5-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxy-2-oxa-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 163429272
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-[2,3-difluoro-4-(2-methylsulfonylethyl)phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856776
1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethoxy)phenoxy]propan-1-one
CID 59856727
propan-2-yl 4-[6-(2,5-difluorophenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 67540981
1-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 90832316

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate (CID 59856786) is propan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate is Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1N(CC1CCN(C(=O)OC(C)C)CC1)C(C)C.
What is the InChIKey of propan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate?
The InChIKey is AUSHIJSUMCQIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O5S/c1-16(2)30(14-19-9-11-29(12-10-19)25(31)34-17(3)4)23-18(5)24(28-15-27-23)35-22-8-7-20(13-21(22)26)36(6,32)33/h7-8,13,15-17,19H,9-12,14H2,1-6H3.
What are the key properties of propan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate?
propan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate has a molecular weight of 522.64 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59856786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).