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

C25H24FN3O2S — CID 135382055

IUPAC4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H24FN3O2S/c1-15(2)11-18-12-17(3-5-19(18)25(30)31)21-13-23(29-14-28-21)27-9-7-16-4-6-22-20(24(16)26)8-10-32-22/h3-6,8,10,12-15H,7,9,11H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyIDAOBUIYGNIKBD-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.05
Rot. Bonds8

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

4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid (PubChem CID 135382055) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
PubChem CID135382055
Molecular FormulaC25H24FN3O2S
Molecular Weight449.55 g/mol
Exact Mass449.16
IUPAC Name4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H24FN3O2S/c1-15(2)11-18-12-17(3-5-19(18)25(30)31)21-13-23(29-14-28-21)27-9-7-16-4-6-22-20(24(16)26)8-10-32-22/h3-6,8,10,12-15H,7,9,11H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyIDAOBUIYGNIKBD-UHFFFAOYSA-N
XLogP6.05
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The IUPAC name of 4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid (CID 135382055) is 4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The canonical SMILES for 4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid is CC(C)Cc1cc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The InChIKey is IDAOBUIYGNIKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-15(2)11-18-12-17(3-5-19(18)25(30)31)21-13-23(29-14-28-21)27-9-7-16-4-6-22-20(24(16)26)8-10-32-22/h3-6,8,10,12-15H,7,9,11H2,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid has a molecular weight of 449.55 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 135382055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).