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

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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).