tert-butyl 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate

C23H31F2N5O4S — CID 11511833

IUPACtert-butyl 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2cc(F)c(S(C)(=O)=O)cc2F)ncn1
InChIInChI=1S/C23H31F2N5O4S/c1-23(2,3)34-22(31)30-8-6-15(7-9-30)13-29(4)21-12-20(26-14-27-21)28-18-10-17(25)19(11-16(18)24)35(5,32)33/h10-12,14-15H,6-9,13H2,1-5H3,(H,26,27,28)
InChIKeyDVDLRDUZLXASQT-UHFFFAOYSA-N
MW511.60 g/mol
LogP3.99
Rot. Bonds6

About tert-butyl 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 11511833) has the molecular formula C23H31F2N5O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is tert-butyl 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID11511833
Molecular FormulaC23H31F2N5O4S
Molecular Weight511.60 g/mol
Exact Mass511.21
IUPAC Nametert-butyl 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2cc(F)c(S(C)(=O)=O)cc2F)ncn1
InChIInChI=1S/C23H31F2N5O4S/c1-23(2,3)34-22(31)30-8-6-15(7-9-30)13-29(4)21-12-20(26-14-27-21)28-18-10-17(25)19(11-16(18)24)35(5,32)33/h10-12,14-15H,6-9,13H2,1-5H3,(H,26,27,28)
InChIKeyDVDLRDUZLXASQT-UHFFFAOYSA-N
XLogP3.99
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (CID 11511833) is tert-butyl 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2cc(F)c(S(C)(=O)=O)cc2F)ncn1.
What is the InChIKey of tert-butyl 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is DVDLRDUZLXASQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O4S/c1-23(2,3)34-22(31)30-8-6-15(7-9-30)13-29(4)21-12-20(26-14-27-21)28-18-10-17(25)19(11-16(18)24)35(5,32)33/h10-12,14-15H,6-9,13H2,1-5H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 511.60 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-(2,5-difluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11511833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).