tert-butyl (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate

C24H30BrFN4O4S — CID 170142060

IUPACtert-butyl (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate
SMILESC[C@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(NC4CCCCC4F)ncc3Br)cc2S1(=O)=O
InChIInChI=1S/C24H30BrFN4O4S/c1-14(22(31)34-24(2,3)4)30-13-16-10-9-15(11-20(16)35(30,32)33)21-17(25)12-27-23(29-21)28-19-8-6-5-7-18(19)26/h9-12,14,18-19H,5-8,13H2,1-4H3,(H,27,28,29)/t14-,18?,19?/m1/s1
InChIKeyFFUDOJSTISNLAX-FTXHTYHOSA-N
MW569.50 g/mol
LogP4.83
Rot. Bonds5

About tert-butyl (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate

tert-butyl (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate (PubChem CID 170142060) has the molecular formula C24H30BrFN4O4S and a molecular weight of 569.50 g/mol. Its IUPAC name is tert-butyl (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate
PubChem CID170142060
Molecular FormulaC24H30BrFN4O4S
Molecular Weight569.50 g/mol
Exact Mass568.12
IUPAC Nametert-butyl (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate
SMILESC[C@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(NC4CCCCC4F)ncc3Br)cc2S1(=O)=O
InChIInChI=1S/C24H30BrFN4O4S/c1-14(22(31)34-24(2,3)4)30-13-16-10-9-15(11-20(16)35(30,32)33)21-17(25)12-27-23(29-21)28-19-8-6-5-7-18(19)26/h9-12,14,18-19H,5-8,13H2,1-4H3,(H,27,28,29)/t14-,18?,19?/m1/s1
InChIKeyFFUDOJSTISNLAX-FTXHTYHOSA-N
XLogP4.83
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid
CID 170142061
ethyl (2R)-2-[6-(2,5-dichloropyrimidin-4-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate
CID 163845090
tert-butyl (2S)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate
CID 129078269
tert-butyl (2R)-2-[5-[5-chloro-2-(oxolan-3-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]propanoate
CID 175563557
(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
CID 168795405
tert-butyl N-[(1S,2R)-2-[[4-[4-bromo-3-(triazol-2-yl)anilino]-5-carbamoylpyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 59199793
tert-butyl (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanoate
CID 155351480
methyl 2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]-1,1-dioxo-3H-1,2-benzothiazole-6-carboxylate
CID 176856872
tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate
CID 157362988
tert-butyl 2-[4-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenoxy]acetate
CID 57471974
tert-butyl (3R,4S)-3-fluoro-4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171468905
2-[[(1R,2S)-2-methylcyclohexyl]amino]-4-(3-pyrimidin-2-ylanilino)pyrimidine-5-carboxamide
CID 143890414

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate?
The IUPAC name of tert-butyl (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate (CID 170142060) is tert-butyl (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate is C[C@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3nc(NC4CCCCC4F)ncc3Br)cc2S1(=O)=O.
What is the InChIKey of tert-butyl (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate?
The InChIKey is FFUDOJSTISNLAX-FTXHTYHOSA-N. The full InChI is InChI=1S/C24H30BrFN4O4S/c1-14(22(31)34-24(2,3)4)30-13-16-10-9-15(11-20(16)35(30,32)33)21-17(25)12-27-23(29-21)28-19-8-6-5-7-18(19)26/h9-12,14,18-19H,5-8,13H2,1-4H3,(H,27,28,29)/t14-,18?,19?/m1/s1.
What are the key properties of tert-butyl (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate?
tert-butyl (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate has a molecular weight of 569.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate is sourced from PubChem (CID 170142060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).