4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylic acid

C20H25F2N5O4S — CID 141150179

IUPAC4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylic acid
SMILESCCN(CC1CCN(C(=O)O)CC1)c1cc(Nc2cc(F)c(S(C)(=O)=O)cc2F)ncn1
InChIInChI=1S/C20H25F2N5O4S/c1-3-26(11-13-4-6-27(7-5-13)20(28)29)19-10-18(23-12-24-19)25-16-8-15(22)17(9-14(16)21)32(2,30)31/h8-10,12-13H,3-7,11H2,1-2H3,(H,28,29)(H,23,24,25)
InChIKeyFRUYCSGDYNPGRQ-UHFFFAOYSA-N
MW469.51 g/mol
LogP3.12
Rot. Bonds7

About 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylic acid

4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylic acid (PubChem CID 141150179) has the molecular formula C20H25F2N5O4S and a molecular weight of 469.51 g/mol. Its IUPAC name is 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylic acid
PubChem CID141150179
Molecular FormulaC20H25F2N5O4S
Molecular Weight469.51 g/mol
Exact Mass469.16
IUPAC Name4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylic acid
SMILESCCN(CC1CCN(C(=O)O)CC1)c1cc(Nc2cc(F)c(S(C)(=O)=O)cc2F)ncn1
InChIInChI=1S/C20H25F2N5O4S/c1-3-26(11-13-4-6-27(7-5-13)20(28)29)19-10-18(23-12-24-19)25-16-8-15(22)17(9-14(16)21)32(2,30)31/h8-10,12-13H,3-7,11H2,1-2H3,(H,28,29)(H,23,24,25)
InChIKeyFRUYCSGDYNPGRQ-UHFFFAOYSA-N
XLogP3.12
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylic acid (CID 141150179) is 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylic acid is CCN(CC1CCN(C(=O)O)CC1)c1cc(Nc2cc(F)c(S(C)(=O)=O)cc2F)ncn1.
What is the InChIKey of 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylic acid?
The InChIKey is FRUYCSGDYNPGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O4S/c1-3-26(11-13-4-6-27(7-5-13)20(28)29)19-10-18(23-12-24-19)25-16-8-15(22)17(9-14(16)21)32(2,30)31/h8-10,12-13H,3-7,11H2,1-2H3,(H,28,29)(H,23,24,25).
What are the key properties of 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylic acid?
4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylic acid has a molecular weight of 469.51 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141150179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).