tert-butyl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C24H34FN5O4S — CID 11577054

IUPACtert-butyl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(S(C)(=O)=O)cc2F)ncn1
InChIInChI=1S/C24H34FN5O4S/c1-6-29(15-17-9-11-30(12-10-17)23(31)34-24(2,3)4)22-14-21(26-16-27-22)28-20-8-7-18(13-19(20)25)35(5,32)33/h7-8,13-14,16-17H,6,9-12,15H2,1-5H3,(H,26,27,28)
InChIKeyCZXJYRKHVPJLIV-UHFFFAOYSA-N
MW507.63 g/mol
LogP4.24
Rot. Bonds7

About tert-butyl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 11577054) has the molecular formula C24H34FN5O4S and a molecular weight of 507.63 g/mol. Its IUPAC name is tert-butyl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID11577054
Molecular FormulaC24H34FN5O4S
Molecular Weight507.63 g/mol
Exact Mass507.23
IUPAC Nametert-butyl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(S(C)(=O)=O)cc2F)ncn1
InChIInChI=1S/C24H34FN5O4S/c1-6-29(15-17-9-11-30(12-10-17)23(31)34-24(2,3)4)22-14-21(26-16-27-22)28-20-8-7-18(13-19(20)25)35(5,32)33/h7-8,13-14,16-17H,6,9-12,15H2,1-5H3,(H,26,27,28)
InChIKeyCZXJYRKHVPJLIV-UHFFFAOYSA-N
XLogP4.24
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
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 tert-butyl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 11577054) is tert-butyl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(S(C)(=O)=O)cc2F)ncn1.
What is the InChIKey of tert-butyl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is CZXJYRKHVPJLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5O4S/c1-6-29(15-17-9-11-30(12-10-17)23(31)34-24(2,3)4)22-14-21(26-16-27-22)28-20-8-7-18(13-19(20)25)35(5,32)33/h7-8,13-14,16-17H,6,9-12,15H2,1-5H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[ethyl-[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11577054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).