3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

C17H18BrN3O2S — CID 146459016

IUPAC3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2cccs2)nc(Br)n1
InChIInChI=1S/C17H18BrN3O2S/c18-17-19-11(12-2-1-7-24-12)8-13(21-17)20-15-10-5-3-9(4-6-10)14(15)16(22)23/h1-2,7-10,14-15H,3-6H2,(H,22,23)(H,19,20,21)
InChIKeyMRXQLEJZWTURKH-UHFFFAOYSA-N
MW408.32 g/mol
LogP4.27
Rot. Bonds4

About 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 146459016) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID146459016
Molecular FormulaC17H18BrN3O2S
Molecular Weight408.32 g/mol
Exact Mass407.03
IUPAC Name3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2cccs2)nc(Br)n1
InChIInChI=1S/C17H18BrN3O2S/c18-17-19-11(12-2-1-7-24-12)8-13(21-17)20-15-10-5-3-9(4-6-10)14(15)16(22)23/h1-2,7-10,14-15H,3-6H2,(H,22,23)(H,19,20,21)
InChIKeyMRXQLEJZWTURKH-UHFFFAOYSA-N
XLogP4.27
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid 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

3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-6-thiophen-2-ylpyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146458964
(1S,2S,3S,4R)-3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51373083
3-[[2-chloro-6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 134263811
(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
3-[[2-bromo-5-fluoro-6-(thiadiazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146458925
N-cyclopropyl-6-methyl-2-thiophen-2-ylquinoline-4-carboxamide
CID 42659167
2-cyclopropyl-N-propyl-6-thiophen-2-ylpyrimidin-4-amine
CID 80952104
N-[2-(cyclopropanecarbonylamino)ethyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 32968803
5-bromo-2-thiophen-2-ylquinoline-4-carboxylic acid
CID 29051523
1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
CID 5163035
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
CID 6590973
3-[(2-bromo-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146458907

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 146459016) is 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2cccs2)nc(Br)n1.
What is the InChIKey of 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is MRXQLEJZWTURKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2S/c18-17-19-11(12-2-1-7-24-12)8-13(21-17)20-15-10-5-3-9(4-6-10)14(15)16(22)23/h1-2,7-10,14-15H,3-6H2,(H,22,23)(H,19,20,21).
What are the key properties of 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 408.32 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 146459016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).