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

C21H25F3N6O3 — CID 59507538

IUPAC1-[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](Oc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)C1
InChIInChI=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
InChIKeyZPYQJHQAOLJHSR-AWEZNQCLSA-N
MW466.46 g/mol
LogP2.37
Rot. Bonds4

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 Name1-[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
PubChem CID59507538
Molecular FormulaC21H25F3N6O3
Molecular Weight466.46 g/mol
Exact Mass466.19
IUPAC Name1-[(3S)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](Oc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)C1
InChIInChI=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
InChIKeyZPYQJHQAOLJHSR-AWEZNQCLSA-N
XLogP2.37
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).