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

C23H32FN5O4S — CID 11576842

IUPACtert-butyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(S(C)(=O)=O)cc2F)ncn1
InChIInChI=1S/C23H32FN5O4S/c1-23(2,3)33-22(30)29-10-8-16(9-11-29)14-28(4)21-13-20(25-15-26-21)27-19-7-6-17(12-18(19)24)34(5,31)32/h6-7,12-13,15-16H,8-11,14H2,1-5H3,(H,25,26,27)
InChIKeyNMBKDQRHTGYZNQ-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.85
Rot. Bonds6

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

tert-butyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 11576842) has the molecular formula C23H32FN5O4S and a molecular weight of 493.61 g/mol. Its IUPAC name is tert-butyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID11576842
Molecular FormulaC23H32FN5O4S
Molecular Weight493.61 g/mol
Exact Mass493.22
IUPAC Nametert-butyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(S(C)(=O)=O)cc2F)ncn1
InChIInChI=1S/C23H32FN5O4S/c1-23(2,3)33-22(30)29-10-8-16(9-11-29)14-28(4)21-13-20(25-15-26-21)27-19-7-6-17(12-18(19)24)34(5,31)32/h6-7,12-13,15-16H,8-11,14H2,1-5H3,(H,25,26,27)
InChIKeyNMBKDQRHTGYZNQ-UHFFFAOYSA-N
XLogP3.85
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.85
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-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (CID 11576842) is tert-butyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2ccc(S(C)(=O)=O)cc2F)ncn1.
What is the InChIKey of tert-butyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is NMBKDQRHTGYZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O4S/c1-23(2,3)33-22(30)29-10-8-16(9-11-29)14-28(4)21-13-20(25-15-26-21)27-19-7-6-17(12-18(19)24)34(5,31)32/h6-7,12-13,15-16H,8-11,14H2,1-5H3,(H,25,26,27).
What are the key properties of tert-butyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 493.61 g/mol, XLogP of 3.85, 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-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11576842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).