tert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate

C21H28FN5O4S — CID 163290519

IUPACtert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(NCc3ccc(F)cc3)nc(S(C)(=O)=O)n2)CC1
InChIInChI=1S/C21H28FN5O4S/c1-21(2,3)31-20(28)27-11-9-26(10-12-27)18-13-17(24-19(25-18)32(4,29)30)23-14-15-5-7-16(22)8-6-15/h5-8,13H,9-12,14H2,1-4H3,(H,23,24,25)
InChIKeyWJWRADKKDHWNOI-UHFFFAOYSA-N
MW465.55 g/mol
LogP2.69
Rot. Bonds5

About tert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 163290519) has the molecular formula C21H28FN5O4S and a molecular weight of 465.55 g/mol. Its IUPAC name is tert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID163290519
Molecular FormulaC21H28FN5O4S
Molecular Weight465.55 g/mol
Exact Mass465.18
IUPAC Nametert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(NCc3ccc(F)cc3)nc(S(C)(=O)=O)n2)CC1
InChIInChI=1S/C21H28FN5O4S/c1-21(2,3)31-20(28)27-11-9-26(10-12-27)18-13-17(24-19(25-18)32(4,29)30)23-14-15-5-7-16(22)8-6-15/h5-8,13H,9-12,14H2,1-4H3,(H,23,24,25)
InChIKeyWJWRADKKDHWNOI-UHFFFAOYSA-N
XLogP2.69
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate
CID 170442084
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-(4-fluoro-6-trimethylstannyl-2-pyridinyl)piperazine-1-carboxylate
CID 178042562
1-[4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112914973
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate
CID 168896507
tert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate
CID 154981471
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
tert-butyl 4-[2-chloro-6-(3-chloro-4-fluorophenyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 59168326
tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102546803
1-O-tert-butyl 4-O-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8923958

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate (CID 163290519) is tert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(NCc3ccc(F)cc3)nc(S(C)(=O)=O)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is WJWRADKKDHWNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O4S/c1-21(2,3)31-20(28)27-11-9-26(10-12-27)18-13-17(24-19(25-18)32(4,29)30)23-14-15-5-7-16(22)8-6-15/h5-8,13H,9-12,14H2,1-4H3,(H,23,24,25).
What are the key properties of tert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 465.55 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[(4-fluorophenyl)methylamino]-2-methylsulfonylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 163290519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).