1-[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone

C21H25F3N6O3 — CID 59507538

About 1-[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone

1-[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone (PubChem CID 59507538) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
• PubChem CID: 59507538
• Molecular Formula: C21H25F3N6O3
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.19
• IUPAC Name: 1-[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC[C@H](Oc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)C1
• InChI: InChI=1S/C21H25F3N6O3/c1-13(31)30-4-2-3-14(12-30)33-19-10-17(27-20(28-19)29-5-7-32-8-6-29)15-11-26-18(25)9-16(15)21(22,23)24/h9-11,14H,2-8,12H2,1H3,(H2,25,26)/t14-/m0/s1
• InChIKey: ZPYQJHQAOLJHSR-AWEZNQCLSA-N
• XLogP: 2.37
• TPSA: 106.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?

The IUPAC name of 1-[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone (CID 59507538) is 1-[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?

The canonical SMILES for 1-[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone is CC(=O)N1CCC[C@H](Oc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)C1.

What is the InChIKey of 1-[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?

The InChIKey is ZPYQJHQAOLJHSR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25F3N6O3/c1-13(31)30-4-2-3-14(12-30)33-19-10-17(27-20(28-19)29-5-7-32-8-6-29)15-11-26-18(25)9-16(15)21(22,23)24/h9-11,14H,2-8,12H2,1H3,(H2,25,26)/t14-/m0/s1.

What are the key properties of 1-[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?

1-[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone has a molecular weight of 466.46 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 59507538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).