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

C22H30FN5O2S — CID 143155695

IUPACtert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
SMILESCSc1ccc(Nc2cc(N(C)C3CCN(C(=O)OC(C)(C)C)CC3)ncn2)c(F)c1
InChIInChI=1S/C22H30FN5O2S/c1-22(2,3)30-21(29)28-10-8-15(9-11-28)27(4)20-13-19(24-14-25-20)26-18-7-6-16(31-5)12-17(18)23/h6-7,12-15H,8-11H2,1-5H3,(H,24,25,26)
InChIKeyXAQBAYIEOPIHIX-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.92
Rot. Bonds5

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

tert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 143155695) has the molecular formula C22H30FN5O2S and a molecular weight of 447.58 g/mol. Its IUPAC name is tert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
PubChem CID143155695
Molecular FormulaC22H30FN5O2S
Molecular Weight447.58 g/mol
Exact Mass447.21
IUPAC Nametert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate
SMILESCSc1ccc(Nc2cc(N(C)C3CCN(C(=O)OC(C)(C)C)CC3)ncn2)c(F)c1
InChIInChI=1S/C22H30FN5O2S/c1-22(2,3)30-21(29)28-10-8-15(9-11-28)27(4)20-13-19(24-14-25-20)26-18-7-6-16(31-5)12-17(18)23/h6-7,12-15H,8-11H2,1-5H3,(H,24,25,26)
InChIKeyXAQBAYIEOPIHIX-UHFFFAOYSA-N
XLogP4.92
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11538916
tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 11698394
tert-butyl 4-[[[6-(4-amino-2,5-difluoroanilino)pyrimidin-4-yl]-ethylamino]methyl]piperidine-1-carboxylate
CID 11677002
tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 11511160
tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11502566
tert-butyl 4-[[[6-(4-cyano-2-fluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
CID 142780571
2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11670315
tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate
CID 142780578
tert-butyl 4-[4-(2-fluoro-4-methylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate;sulfur dioxide
CID 160609390
tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11698241
tert-butyl 4-[[[6-(2,6-difluoroanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
CID 142780522
5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid
CID 175563782

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate (CID 143155695) is tert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate is CSc1ccc(Nc2cc(N(C)C3CCN(C(=O)OC(C)(C)C)CC3)ncn2)c(F)c1.
What is the InChIKey of tert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
The InChIKey is XAQBAYIEOPIHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2S/c1-22(2,3)30-21(29)28-10-8-15(9-11-28)27(4)20-13-19(24-14-25-20)26-18-7-6-16(31-5)12-17(18)23/h6-7,12-15H,8-11H2,1-5H3,(H,24,25,26).
What are the key properties of tert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-(2-fluoro-4-methylsulfanylanilino)pyrimidin-4-yl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 143155695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).