tert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate

C25H36FN5O3S — CID 155190318

IUPACtert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc([C@@](C)(NS(=O)C(C)(C)C)c3ccc(F)cc3)cn2)CC1
InChIInChI=1S/C25H36FN5O3S/c1-23(2,3)34-22(32)31-14-12-30(13-15-31)21-27-16-19(17-28-21)25(7,29-35(33)24(4,5)6)18-8-10-20(26)11-9-18/h8-11,16-17,29H,12-15H2,1-7H3/t25-,35?/m0/s1
InChIKeyORLZAVIAYJERRE-LLIHCOLESA-N
MW505.66 g/mol
LogP3.99
Rot. Bonds5

About tert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 155190318) has the molecular formula C25H36FN5O3S and a molecular weight of 505.66 g/mol. Its IUPAC name is tert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID155190318
Molecular FormulaC25H36FN5O3S
Molecular Weight505.66 g/mol
Exact Mass505.25
IUPAC Nametert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncc([C@@](C)(NS(=O)C(C)(C)C)c3ccc(F)cc3)cn2)CC1
InChIInChI=1S/C25H36FN5O3S/c1-23(2,3)34-22(32)31-14-12-30(13-15-31)21-27-16-19(17-28-21)25(7,29-35(33)24(4,5)6)18-8-10-20(26)11-9-18/h8-11,16-17,29H,12-15H2,1-7H3/t25-,35?/m0/s1
InChIKeyORLZAVIAYJERRE-LLIHCOLESA-N
XLogP3.99
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
[[(1S)-1-[2-(4-butoxycarbonylpiperazin-1-yl)pyrimidin-5-yl]-1-(4-fluorophenyl)ethyl]amino]-tert-butyl-oxidosulfanium
CID 175717085
tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968
tert-butyl 4-[5-[[3-(4-fluorophenyl)oxetan-3-yl]carbamoylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 146146932
tert-butyl-hydroxy-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]ethyl]amino]sulfanium;(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)-1-(2-piperidin-1-ylpyrimidin-5-yl)ethanamine
CID 159721041
amino-tert-butyl-hydroxysulfanium;tert-butyl 4-[5-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 144831627
2,3-bis[(2-methylbenzoyl)oxy]butanedioic acid;tert-butyl 4-[5-[1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 174159697
tert-butyl 4-[5-[(4-methylsulfinylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51030809
tert-butyl 4-[5-[2-(3-fluorophenyl)ethoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 156754926
tert-butyl 4-(4-chloro-5-fluoropyrimidin-2-yl)piperazine-1-carboxylate
CID 166859455
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 155190318) is tert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncc([C@@](C)(NS(=O)C(C)(C)C)c3ccc(F)cc3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is ORLZAVIAYJERRE-LLIHCOLESA-N. The full InChI is InChI=1S/C25H36FN5O3S/c1-23(2,3)34-22(32)31-14-12-30(13-15-31)21-27-16-19(17-28-21)25(7,29-35(33)24(4,5)6)18-8-10-20(26)11-9-18/h8-11,16-17,29H,12-15H2,1-7H3/t25-,35?/m0/s1.
What are the key properties of tert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 505.66 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(1S)-1-(tert-butylsulfinylamino)-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155190318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).