1-[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one

C22H27F3N6O3 — CID 59507573

IUPAC1-[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC[C@@H](Oc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)C1
InChIInChI=1S/C22H27F3N6O3/c1-13(2)20(32)31-4-3-14(12-31)34-19-10-17(28-21(29-19)30-5-7-33-8-6-30)15-11-27-18(26)9-16(15)22(23,24)25/h9-11,13-14H,3-8,12H2,1-2H3,(H2,26,27)/t14-/m1/s1
InChIKeyOHMHZZYHQMMEBE-CQSZACIVSA-N
MW480.49 g/mol
LogP2.61
Rot. Bonds5

About 1-[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one

1-[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 59507573) has the molecular formula C22H27F3N6O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID59507573
Molecular FormulaC22H27F3N6O3
Molecular Weight480.49 g/mol
Exact Mass480.21
IUPAC Name1-[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC[C@@H](Oc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)C1
InChIInChI=1S/C22H27F3N6O3/c1-13(2)20(32)31-4-3-14(12-31)34-19-10-17(28-21(29-19)30-5-7-33-8-6-30)15-11-27-18(26)9-16(15)22(23,24)25/h9-11,13-14H,3-8,12H2,1-2H3,(H2,26,27)/t14-/m1/s1
InChIKeyOHMHZZYHQMMEBE-CQSZACIVSA-N
XLogP2.61
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one (CID 59507573) is 1-[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC[C@@H](Oc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)C1.
What is the InChIKey of 1-[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is OHMHZZYHQMMEBE-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27F3N6O3/c1-13(2)20(32)31-4-3-14(12-31)34-19-10-17(28-21(29-19)30-5-7-33-8-6-30)15-11-27-18(26)9-16(15)22(23,24)25/h9-11,13-14H,3-8,12H2,1-2H3,(H2,26,27)/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 480.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 59507573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).