propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate

C20H25FN4O5S — CID 11641004

IUPACpropan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2cc(Nc3ccc(S(C)(=O)=O)cc3F)ncn2)CC1
InChIInChI=1S/C20H25FN4O5S/c1-13(2)29-20(26)25-8-6-14(7-9-25)30-19-11-18(22-12-23-19)24-17-5-4-15(10-16(17)21)31(3,27)28/h4-5,10-14H,6-9H2,1-3H3,(H,22,23,24)
InChIKeyPSTAUCWYFNORSZ-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.15
Rot. Bonds6

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

propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11641004) has the molecular formula C20H25FN4O5S and a molecular weight of 452.51 g/mol. Its IUPAC name is propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11641004
Molecular FormulaC20H25FN4O5S
Molecular Weight452.51 g/mol
Exact Mass452.15
IUPAC Namepropan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Oc2cc(Nc3ccc(S(C)(=O)=O)cc3F)ncn2)CC1
InChIInChI=1S/C20H25FN4O5S/c1-13(2)29-20(26)25-8-6-14(7-9-25)30-19-11-18(22-12-23-19)24-17-5-4-15(10-16(17)21)31(3,27)28/h4-5,10-14H,6-9H2,1-3H3,(H,22,23,24)
InChIKeyPSTAUCWYFNORSZ-UHFFFAOYSA-N
XLogP3.15
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-(9-(2-fluoro-4-(methylsulfonyl)phenyl)-8-oxo-8,9-dihydro-7H-purin-6-yloxy)piperidine-1-carboxylate
CID 54582152
4-[6-(6-Methanesulfonyl-2-methyl-pyridin-3-ylamino)-5-methyl-pyrimidin-4-yloxy]-piperidine-1-carboxylic Acid Isopropyl Ester
CID 23649212
1-Methylethyl 4-((7-(2-Fluoro-4-(methylsulfonyl)phenyl)-6,7-dihydro-5H-pyrrolo(2,3-d)pyrimidin-4-yl)oxy)-1-piperidinecarboxylate
CID 23653563
propan-2-yl (1R,5R)-3-[6-(2-fluoro-4-methylsulfonylanilino)-5-nitropyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 134136399
(1-methylcyclopropyl) (1R,5R)-7-[6-(2-fluoro-4-methylsulfonylanilino)-5-methoxypyrimidin-4-yl]oxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 145949889
S-methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
CID 24896777
S-propan-2-yl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carbothioate
CID 24896778
Tert-butyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 24897005
isopropyl 4-(6,7-dihydro-7-(4-(methylsulfonyl)phenyl)-5H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidine-1-carboxylate
CID 24897242
Methyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 24897458
Ethyl 4-[[7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 24897459
Propan-2-yl 4-[[2-amino-7-(2-fluoro-4-methylsulfonylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidine-1-carboxylate
CID 24897885

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11641004) is propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Oc2cc(Nc3ccc(S(C)(=O)=O)cc3F)ncn2)CC1.
What is the InChIKey of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is PSTAUCWYFNORSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O5S/c1-13(2)29-20(26)25-8-6-14(7-9-25)30-19-11-18(22-12-23-19)24-17-5-4-15(10-16(17)21)31(3,27)28/h4-5,10-14H,6-9H2,1-3H3,(H,22,23,24).
What are the key properties of propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
propan-2-yl 4-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 452.51 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 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-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11641004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).