tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C25H37N5O2S — CID 11511160

IUPACtert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)Sc1ccc(Nc2cc(N(C)CC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cc1
InChIInChI=1S/C25H37N5O2S/c1-18(2)33-21-9-7-20(8-10-21)28-22-15-23(27-17-26-22)29(6)16-19-11-13-30(14-12-19)24(31)32-25(3,4)5/h7-10,15,17-19H,11-14,16H2,1-6H3,(H,26,27,28)
InChIKeyLGZVHSYRARGANA-UHFFFAOYSA-N
MW471.67 g/mol
LogP5.80
Rot. Bonds7

About tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 11511160) has the molecular formula C25H37N5O2S and a molecular weight of 471.67 g/mol. Its IUPAC name is tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID11511160
Molecular FormulaC25H37N5O2S
Molecular Weight471.67 g/mol
Exact Mass471.27
IUPAC Nametert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)Sc1ccc(Nc2cc(N(C)CC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cc1
InChIInChI=1S/C25H37N5O2S/c1-18(2)33-21-9-7-20(8-10-21)28-22-15-23(27-17-26-22)29(6)16-19-11-13-30(14-12-19)24(31)32-25(3,4)5/h7-10,15,17-19H,11-14,16H2,1-6H3,(H,26,27,28)
InChIKeyLGZVHSYRARGANA-UHFFFAOYSA-N
XLogP5.80
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate
CID 174510491
tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11698241
tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11538916
tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11502566
tert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
CID 69161109
1-[4-[[6-[[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]methyl-methylamino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate
CID 174713425
4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid
CID 141132596
tert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
CID 143155695
tert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
CID 69161451
tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11584285
2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11670315
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 11511160) is tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CC(C)Sc1ccc(Nc2cc(N(C)CC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cc1.
What is the InChIKey of tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is LGZVHSYRARGANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2S/c1-18(2)33-21-9-7-20(8-10-21)28-22-15-23(27-17-26-22)29(6)16-19-11-13-30(14-12-19)24(31)32-25(3,4)5/h7-10,15,17-19H,11-14,16H2,1-6H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 471.67 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11511160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).