tert-butyl 4-[5-cyano-6-(3-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate

C22H26FN5O5S — CID 11202674

IUPACtert-butyl 4-[5-cyano-6-(3-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncnc(Nc3ccc(S(C)(=O)=O)c(F)c3)c2C#N)CC1
InChIInChI=1S/C22H26FN5O5S/c1-22(2,3)33-21(29)28-9-7-15(8-10-28)32-20-16(12-24)19(25-13-26-20)27-14-5-6-18(17(23)11-14)34(4,30)31/h5-6,11,13,15H,7-10H2,1-4H3,(H,25,26,27)
InChIKeyKEKFIYXWIZJMKJ-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl 4-[5-cyano-6-(3-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[5-cyano-6-(3-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 11202674) has the molecular formula C22H26FN5O5S and a molecular weight of 491.55 g/mol. Its IUPAC name is tert-butyl 4-[5-cyano-6-(3-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-cyano-6-(3-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID11202674
Molecular FormulaC22H26FN5O5S
Molecular Weight491.55 g/mol
Exact Mass491.16
IUPAC Nametert-butyl 4-[5-cyano-6-(3-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncnc(Nc3ccc(S(C)(=O)=O)c(F)c3)c2C#N)CC1
InChIInChI=1S/C22H26FN5O5S/c1-22(2,3)33-21(29)28-9-7-15(8-10-28)32-20-16(12-24)19(25-13-26-20)27-14-5-6-18(17(23)11-14)34(4,30)31/h5-6,11,13,15H,7-10H2,1-4H3,(H,25,26,27)
InChIKeyKEKFIYXWIZJMKJ-UHFFFAOYSA-N
XLogP3.41
TPSA134.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-cyano-6-(3-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-cyano-6-(3-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 11202674) is tert-butyl 4-[5-cyano-6-(3-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-cyano-6-(3-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-cyano-6-(3-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ncnc(Nc3ccc(S(C)(=O)=O)c(F)c3)c2C#N)CC1.
What is the InChIKey of tert-butyl 4-[5-cyano-6-(3-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is KEKFIYXWIZJMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O5S/c1-22(2,3)33-21(29)28-9-7-15(8-10-28)32-20-16(12-24)19(25-13-26-20)27-14-5-6-18(17(23)11-14)34(4,30)31/h5-6,11,13,15H,7-10H2,1-4H3,(H,25,26,27).
What are the key properties of tert-butyl 4-[5-cyano-6-(3-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[5-cyano-6-(3-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 491.55 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-cyano-6-(3-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11202674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).