pentan-3-yl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate

C24H34FN5O4S — CID 11504383

IUPACpentan-3-yl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCCC(CC)OC(=O)N1CCC(CN(C)c2cc(Nc3ccc(S(C)(=O)=O)cc3F)ncn2)CC1
InChIInChI=1S/C24H34FN5O4S/c1-5-18(6-2)34-24(31)30-11-9-17(10-12-30)15-29(3)23-14-22(26-16-27-23)28-21-8-7-19(13-20(21)25)35(4,32)33/h7-8,13-14,16-18H,5-6,9-12,15H2,1-4H3,(H,26,27,28)
InChIKeyUPUGOAFBXGRNTH-UHFFFAOYSA-N
MW507.63 g/mol
LogP4.24
Rot. Bonds9

About pentan-3-yl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate

pentan-3-yl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 11504383) has the molecular formula C24H34FN5O4S and a molecular weight of 507.63 g/mol. Its IUPAC name is pentan-3-yl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepentan-3-yl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID11504383
Molecular FormulaC24H34FN5O4S
Molecular Weight507.63 g/mol
Exact Mass507.23
IUPAC Namepentan-3-yl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCCC(CC)OC(=O)N1CCC(CN(C)c2cc(Nc3ccc(S(C)(=O)=O)cc3F)ncn2)CC1
InChIInChI=1S/C24H34FN5O4S/c1-5-18(6-2)34-24(31)30-11-9-17(10-12-30)15-29(3)23-14-22(26-16-27-23)28-21-8-7-19(13-20(21)25)35(4,32)33/h7-8,13-14,16-18H,5-6,9-12,15H2,1-4H3,(H,26,27,28)
InChIKeyUPUGOAFBXGRNTH-UHFFFAOYSA-N
XLogP4.24
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of pentan-3-yl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (CID 11504383) is pentan-3-yl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for pentan-3-yl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for pentan-3-yl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is CCC(CC)OC(=O)N1CCC(CN(C)c2cc(Nc3ccc(S(C)(=O)=O)cc3F)ncn2)CC1.
What is the InChIKey of pentan-3-yl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is UPUGOAFBXGRNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5O4S/c1-5-18(6-2)34-24(31)30-11-9-17(10-12-30)15-29(3)23-14-22(26-16-27-23)28-21-8-7-19(13-20(21)25)35(4,32)33/h7-8,13-14,16-18H,5-6,9-12,15H2,1-4H3,(H,26,27,28).
What are the key properties of pentan-3-yl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
pentan-3-yl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11504383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).