2-cyclobutyloxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid

C25H22FN3O3S — CID 135381981

IUPAC2-cyclobutyloxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)cc1OC1CCC1
InChIInChI=1S/C25H22FN3O3S/c26-24-15(5-7-22-19(24)9-11-33-22)8-10-27-23-13-20(28-14-29-23)16-4-6-18(25(30)31)21(12-16)32-17-2-1-3-17/h4-7,9,11-14,17H,1-3,8,10H2,(H,30,31)(H,27,28,29)
InChIKeyMBXZCLXUNJAXBD-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.78
Rot. Bonds8

About 2-cyclobutyloxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid

2-cyclobutyloxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 135381981) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-cyclobutyloxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-cyclobutyloxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID135381981
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name2-cyclobutyloxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)cc1OC1CCC1
InChIInChI=1S/C25H22FN3O3S/c26-24-15(5-7-22-19(24)9-11-33-22)8-10-27-23-13-20(28-14-29-23)16-4-6-18(25(30)31)21(12-16)32-17-2-1-3-17/h4-7,9,11-14,17H,1-3,8,10H2,(H,30,31)(H,27,28,29)
InChIKeyMBXZCLXUNJAXBD-UHFFFAOYSA-N
XLogP5.78
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-cyclobutyloxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyloxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-cyclobutyloxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 135381981) is 2-cyclobutyloxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-cyclobutyloxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-cyclobutyloxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is O=C(O)c1ccc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)cc1OC1CCC1.
What is the InChIKey of 2-cyclobutyloxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is MBXZCLXUNJAXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c26-24-15(5-7-22-19(24)9-11-33-22)8-10-27-23-13-20(28-14-29-23)16-4-6-18(25(30)31)21(12-16)32-17-2-1-3-17/h4-7,9,11-14,17H,1-3,8,10H2,(H,30,31)(H,27,28,29).
What are the key properties of 2-cyclobutyloxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-cyclobutyloxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 463.53 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyloxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 135381981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).