6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

C24H25F4N5O4 — CID 178098067

About 6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one

6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (PubChem CID 178098067) has the molecular formula C24H25F4N5O4 and a molecular weight of 523.49 g/mol. Its IUPAC name is 6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
• PubChem CID: 178098067
• Molecular Formula: C24H25F4N5O4
• Molecular Weight: 523.49 g/mol
• Exact Mass: 523.18
• IUPAC Name: 6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one
• SMILES: Cc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ncc(C(=O)N4CC(C)OC(CO)C4)cc3F)cc2c(=O)[nH]1
• InChI: InChI=1S/C24H25F4N5O4/c1-11-8-33(9-15(10-34)37-11)23(36)14-4-19(25)21(29-7-14)30-12(2)16-5-17-20(6-18(16)24(26,27)28)31-13(3)32-22(17)35/h4-7,11-12,15,34H,8-10H2,1-3H3,(H,29,30)(H,31,32,35)/t11?,12-,15?/m0/s1
• InChIKey: OGSFEIPDOLSYSR-AVERBVTBSA-N
• XLogP: 3.18
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.49
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The IUPAC name of 6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one (CID 178098067) is 6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one.

What is the SMILES notation for 6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The canonical SMILES for 6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is Cc1nc2cc(C(F)(F)F)c([C@H](C)Nc3ncc(C(=O)N4CC(C)OC(CO)C4)cc3F)cc2c(=O)[nH]1.

What is the InChIKey of 6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

The InChIKey is OGSFEIPDOLSYSR-AVERBVTBSA-N. The full InChI is InChI=1S/C24H25F4N5O4/c1-11-8-33(9-15(10-34)37-11)23(36)14-4-19(25)21(29-7-14)30-12(2)16-5-17-20(6-18(16)24(26,27)28)31-13(3)32-22(17)35/h4-7,11-12,15,34H,8-10H2,1-3H3,(H,29,30)(H,31,32,35)/t11?,12-,15?/m0/s1.

What are the key properties of 6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one?

6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one has a molecular weight of 523.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S)-1-[[3-fluoro-5-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-2-pyridinyl]amino]ethyl]-2-methyl-7-(trifluoromethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 178098067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).