3-[(2-chloro-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

C17H17ClFN3O2S — CID 134263819

IUPAC3-[(2-chloro-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(Cl)nc(-c2cccs2)c1F
InChIInChI=1S/C17H17ClFN3O2S/c18-17-21-14(10-2-1-7-25-10)12(19)15(22-17)20-13-9-5-3-8(4-6-9)11(13)16(23)24/h1-2,7-9,11,13H,3-6H2,(H,23,24)(H,20,21,22)
InChIKeySOXFUVPTVRCGIK-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.30
Rot. Bonds4

About 3-[(2-chloro-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[(2-chloro-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134263819) has the molecular formula C17H17ClFN3O2S and a molecular weight of 381.86 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID134263819
Molecular FormulaC17H17ClFN3O2S
Molecular Weight381.86 g/mol
Exact Mass381.07
IUPAC Name3-[(2-chloro-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(Cl)nc(-c2cccs2)c1F
InChIInChI=1S/C17H17ClFN3O2S/c18-17-21-14(10-2-1-7-25-10)12(19)15(22-17)20-13-9-5-3-8(4-6-9)11(13)16(23)24/h1-2,7-9,11,13H,3-6H2,(H,23,24)(H,20,21,22)
InChIKeySOXFUVPTVRCGIK-UHFFFAOYSA-N
XLogP4.30
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[(2-chloro-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134263819) is 3-[(2-chloro-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(Cl)nc(-c2cccs2)c1F.
What is the InChIKey of 3-[(2-chloro-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is SOXFUVPTVRCGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2S/c18-17-21-14(10-2-1-7-25-10)12(19)15(22-17)20-13-9-5-3-8(4-6-9)11(13)16(23)24/h1-2,7-9,11,13H,3-6H2,(H,23,24)(H,20,21,22).
What are the key properties of 3-[(2-chloro-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[(2-chloro-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 381.86 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoro-6-thiophen-2-ylpyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134263819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).