3-[[2-bromo-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C15H15BrFN5O2S — CID 146458925

IUPAC3-[[2-bromo-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(Br)nc(-c2cnns2)c1F
InChIInChI=1S/C15H15BrFN5O2S/c16-15-20-12(8-5-18-22-25-8)10(17)13(21-15)19-11-7-3-1-6(2-4-7)9(11)14(23)24/h5-7,9,11H,1-4H2,(H,23,24)(H,19,20,21)
InChIKeyWGJNABVBZKEWHK-UHFFFAOYSA-N
MW428.29 g/mol
LogP3.20
Rot. Bonds4

About 3-[[2-bromo-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-bromo-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 146458925) has the molecular formula C15H15BrFN5O2S and a molecular weight of 428.29 g/mol. Its IUPAC name is 3-[[2-bromo-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-bromo-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID146458925
Molecular FormulaC15H15BrFN5O2S
Molecular Weight428.29 g/mol
Exact Mass427.01
IUPAC Name3-[[2-bromo-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(Br)nc(-c2cnns2)c1F
InChIInChI=1S/C15H15BrFN5O2S/c16-15-20-12(8-5-18-22-25-8)10(17)13(21-15)19-11-7-3-1-6(2-4-7)9(11)14(23)24/h5-7,9,11H,1-4H2,(H,23,24)(H,19,20,21)
InChIKeyWGJNABVBZKEWHK-UHFFFAOYSA-N
XLogP3.20
TPSA100.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (2S,3S)-3-[[2-chloro-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 151161000
3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146458907
(2S,3S)-3-[[5-fluoro-2-(3-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 135136982
ethyl (2R,3R)-3-[[6-(5-bromothiophen-2-yl)-2-chloro-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175888423
(2R,3R)-3-[[2-(3-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-(5-chlorothiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 175888022
3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146459016
(3S)-3-[(5-carbamoyl-6-chloro-3-fluoro-2-pyridinyl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 88537956
ethyl (2R,3R)-3-[(2-bromo-5-fluoro-6-pyrrol-1-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175888014
(2S,3S)-3-[[5-fluoro-2-(2-methyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-3-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146505150
3-[(8-bromo-2-chloroquinazolin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138685853
ethyl 3-[[2-chloro-6-(5-cyclopropylthiophen-2-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 175888166
3-[[2-(3-chloro-5-tritylpyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146458918

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-bromo-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 146458925) is 3-[[2-bromo-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-bromo-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-bromo-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(Br)nc(-c2cnns2)c1F.
What is the InChIKey of 3-[[2-bromo-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is WGJNABVBZKEWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN5O2S/c16-15-20-12(8-5-18-22-25-8)10(17)13(21-15)19-11-7-3-1-6(2-4-7)9(11)14(23)24/h5-7,9,11H,1-4H2,(H,23,24)(H,19,20,21).
What are the key properties of 3-[[2-bromo-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-bromo-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 428.29 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 146458925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).