4-[[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid

C28H26F4N6O3 — CID 174203920

About 4-[[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid

4-[[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid (PubChem CID 174203920) has the molecular formula C28H26F4N6O3 and a molecular weight of 570.55 g/mol. Its IUPAC name is 4-[[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid
• PubChem CID: 174203920
• Molecular Formula: C28H26F4N6O3
• Molecular Weight: 570.55 g/mol
• Exact Mass: 570.20
• IUPAC Name: 4-[[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid
• SMILES: CC(Nc1ncnc2c(OCC3(C(=O)O)CCNCC3)cc(-c3ccc(F)cc3)cc12)c1cnc(C(F)(F)F)nc1
• InChI: InChI=1S/C28H26F4N6O3/c1-16(19-12-34-25(35-13-19)28(30,31)32)38-24-21-10-18(17-2-4-20(29)5-3-17)11-22(23(21)36-15-37-24)41-14-27(26(39)40)6-8-33-9-7-27/h2-5,10-13,15-16,33H,6-9,14H2,1H3,(H,39,40)(H,36,37,38)
• InChIKey: DYHPAIFATBFPMI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 122.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.55
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid (CID 174203920) is 4-[[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-[[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid is CC(Nc1ncnc2c(OCC3(C(=O)O)CCNCC3)cc(-c3ccc(F)cc3)cc12)c1cnc(C(F)(F)F)nc1.

What is the InChIKey of 4-[[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid?

The InChIKey is DYHPAIFATBFPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N6O3/c1-16(19-12-34-25(35-13-19)28(30,31)32)38-24-21-10-18(17-2-4-20(29)5-3-17)11-22(23(21)36-15-37-24)41-14-27(26(39)40)6-8-33-9-7-27/h2-5,10-13,15-16,33H,6-9,14H2,1H3,(H,39,40)(H,36,37,38).

What are the key properties of 4-[[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid?

4-[[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid has a molecular weight of 570.55 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(4-fluorophenyl)-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethylamino]quinazolin-8-yl]oxymethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 174203920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).