8-fluoro-6-[1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C24H26F4N6O3 — CID 178097597

About 8-fluoro-6-[1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

8-fluoro-6-[1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178097597) has the molecular formula C24H26F4N6O3 and a molecular weight of 522.50 g/mol. Its IUPAC name is 8-fluoro-6-[1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 8-fluoro-6-[1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
• PubChem CID: 178097597
• Molecular Formula: C24H26F4N6O3
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.20
• IUPAC Name: 8-fluoro-6-[1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
• SMILES: Cc1nc2c(F)c(C(F)(F)F)c(C(C)Nc3ncc(C(=O)N4CC(C)C(O)C(C)C4)cn3)cc2c(=O)[nH]1
• InChI: InChI=1S/C24H26F4N6O3/c1-10-8-34(9-11(2)20(10)35)22(37)14-6-29-23(30-7-14)31-12(3)15-5-16-19(32-13(4)33-21(16)36)18(25)17(15)24(26,27)28/h5-7,10-12,20,35H,8-9H2,1-4H3,(H,29,30,31)(H,32,33,36)
• InChIKey: RDXZQEFVXOPDQK-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 124.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.50
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The IUPAC name of 8-fluoro-6-[1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178097597) is 8-fluoro-6-[1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

What is the SMILES notation for 8-fluoro-6-[1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The canonical SMILES for 8-fluoro-6-[1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2c(F)c(C(F)(F)F)c(C(C)Nc3ncc(C(=O)N4CC(C)C(O)C(C)C4)cn3)cc2c(=O)[nH]1.

What is the InChIKey of 8-fluoro-6-[1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The InChIKey is RDXZQEFVXOPDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N6O3/c1-10-8-34(9-11(2)20(10)35)22(37)14-6-29-23(30-7-14)31-12(3)15-5-16-19(32-13(4)33-21(16)36)18(25)17(15)24(26,27)28/h5-7,10-12,20,35H,8-9H2,1-4H3,(H,29,30,31)(H,32,33,36).

What are the key properties of 8-fluoro-6-[1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

8-fluoro-6-[1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 522.50 g/mol, XLogP of 3.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[1-[[5-(4-hydroxy-3,5-dimethylpiperidine-1-carbonyl)pyrimidin-2-yl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178097597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).