4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid

C25H24FN3O2S — CID 135380798

IUPAC4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H24FN3O2S/c1-15(2)9-19-12-17(3-4-20(19)25(30)31)22-13-23(29-14-28-22)27-7-5-16-10-18-6-8-32-24(18)21(26)11-16/h3-4,6,8,10-15H,5,7,9H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyQXLXJPFQYNTZGD-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.05
Rot. Bonds8

About 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid

4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid (PubChem CID 135380798) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
PubChem CID135380798
Molecular FormulaC25H24FN3O2S
Molecular Weight449.55 g/mol
Exact Mass449.16
IUPAC Name4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
SMILESCC(C)Cc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H24FN3O2S/c1-15(2)9-19-12-17(3-4-20(19)25(30)31)22-13-23(29-14-28-22)27-7-5-16-10-18-6-8-32-24(18)21(26)11-16/h3-4,6,8,10-15H,5,7,9H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyQXLXJPFQYNTZGD-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

Analyze 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)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 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The IUPAC name of 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid (CID 135380798) is 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The canonical SMILES for 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid is CC(C)Cc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The InChIKey is QXLXJPFQYNTZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-15(2)9-19-12-17(3-4-20(19)25(30)31)22-13-23(29-14-28-22)27-7-5-16-10-18-6-8-32-24(18)21(26)11-16/h3-4,6,8,10-15H,5,7,9H2,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
4-[6-[2-(7-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-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 135380798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).