4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid

C25H22FN3O3S — CID 135381418

About 4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid

4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (PubChem CID 135381418) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.

Molecular Properties

• Compound Name: 4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
• PubChem CID: 135381418
• Molecular Formula: C25H22FN3O3S
• Molecular Weight: 463.53 g/mol
• Exact Mass: 463.14
• IUPAC Name: 4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
• SMILES: COc1cc2ccccc2c(F)c1CCNc1cc(-c2ccc(C(=O)O)c(SC)c2)ncn1
• InChI: InChI=1S/C25H22FN3O3S/c1-32-21-11-15-5-3-4-6-17(15)24(26)18(21)9-10-27-23-13-20(28-14-29-23)16-7-8-19(25(30)31)22(12-16)33-2/h3-8,11-14H,9-10H2,1-2H3,(H,30,31)(H,27,28,29)
• InChIKey: KYVVKDNEYWKCJX-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.53
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?

The IUPAC name of 4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (CID 135381418) is 4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.

What is the SMILES notation for 4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?

The canonical SMILES for 4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is COc1cc2ccccc2c(F)c1CCNc1cc(-c2ccc(C(=O)O)c(SC)c2)ncn1.

What is the InChIKey of 4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?

The InChIKey is KYVVKDNEYWKCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-32-21-11-15-5-3-4-6-17(15)24(26)18(21)9-10-27-23-13-20(28-14-29-23)16-7-8-19(25(30)31)22(12-16)33-2/h3-8,11-14H,9-10H2,1-2H3,(H,30,31)(H,27,28,29).

What are the key properties of 4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?

4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid has a molecular weight of 463.53 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is sourced from PubChem (CID 135381418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).