4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid

C27H28FN3O2S — CID 150741481

About 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid

4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid (PubChem CID 150741481) has the molecular formula C27H28FN3O2S and a molecular weight of 477.61 g/mol. Its IUPAC name is 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
• PubChem CID: 150741481
• Molecular Formula: C27H28FN3O2S
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.19
• IUPAC Name: 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
• SMILES: Cc1sc2c(C)cc(F)cc2c1CCNc1cc(-c2ccc(C(=O)O)c(CC(C)C)c2)ncn1
• InChI: InChI=1S/C27H28FN3O2S/c1-15(2)9-19-11-18(5-6-22(19)27(32)33)24-13-25(31-14-30-24)29-8-7-21-17(4)34-26-16(3)10-20(28)12-23(21)26/h5-6,10-15H,7-9H2,1-4H3,(H,32,33)(H,29,30,31)
• InChIKey: JTYGBDRGVFROEG-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 75.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?

The IUPAC name of 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid (CID 150741481) is 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid.

What is the SMILES notation for 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?

The canonical SMILES for 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid is Cc1sc2c(C)cc(F)cc2c1CCNc1cc(-c2ccc(C(=O)O)c(CC(C)C)c2)ncn1.

What is the InChIKey of 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?

The InChIKey is JTYGBDRGVFROEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2S/c1-15(2)9-19-11-18(5-6-22(19)27(32)33)24-13-25(31-14-30-24)29-8-7-21-17(4)34-26-16(3)10-20(28)12-23(21)26/h5-6,10-15H,7-9H2,1-4H3,(H,32,33)(H,29,30,31).

What are the key properties of 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?

4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid has a molecular weight of 477.61 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(5-fluoro-2,7-dimethyl-1-benzothiophen-3-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 150741481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).