2-[3-(difluoromethyl)phenyl]-1-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]ethanone

C26H28F2N4O2 — CID 158027546

IUPAC2-[3-(difluoromethyl)phenyl]-1-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]ethanone
SMILESCCNc1nc(-c2cc(C(=O)Cc3cccc(C(F)F)c3)ccc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C26H28F2N4O2/c1-3-29-26-30-22(16-24(31-26)32-9-11-34-12-10-32)21-15-19(8-7-17(21)2)23(33)14-18-5-4-6-20(13-18)25(27)28/h4-8,13,15-16,25H,3,9-12,14H2,1-2H3,(H,29,30,31)
InChIKeyFOVLKKAWRMOQJI-UHFFFAOYSA-N
MW466.53 g/mol
LogP5.08
Rot. Bonds8

About 2-[3-(difluoromethyl)phenyl]-1-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]ethanone

2-[3-(difluoromethyl)phenyl]-1-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]ethanone (PubChem CID 158027546) has the molecular formula C26H28F2N4O2 and a molecular weight of 466.53 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)phenyl]-1-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)phenyl]-1-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]ethanone
PubChem CID158027546
Molecular FormulaC26H28F2N4O2
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Name2-[3-(difluoromethyl)phenyl]-1-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]ethanone
SMILESCCNc1nc(-c2cc(C(=O)Cc3cccc(C(F)F)c3)ccc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C26H28F2N4O2/c1-3-29-26-30-22(16-24(31-26)32-9-11-34-12-10-32)21-15-19(8-7-17(21)2)23(33)14-18-5-4-6-20(13-18)25(27)28/h4-8,13,15-16,25H,3,9-12,14H2,1-2H3,(H,29,30,31)
InChIKeyFOVLKKAWRMOQJI-UHFFFAOYSA-N
XLogP5.08
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)phenyl]-1-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]ethanone?
The IUPAC name of 2-[3-(difluoromethyl)phenyl]-1-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]ethanone (CID 158027546) is 2-[3-(difluoromethyl)phenyl]-1-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]ethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)phenyl]-1-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]ethanone?
The canonical SMILES for 2-[3-(difluoromethyl)phenyl]-1-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]ethanone is CCNc1nc(-c2cc(C(=O)Cc3cccc(C(F)F)c3)ccc2C)cc(N2CCOCC2)n1.
What is the InChIKey of 2-[3-(difluoromethyl)phenyl]-1-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]ethanone?
The InChIKey is FOVLKKAWRMOQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O2/c1-3-29-26-30-22(16-24(31-26)32-9-11-34-12-10-32)21-15-19(8-7-17(21)2)23(33)14-18-5-4-6-20(13-18)25(27)28/h4-8,13,15-16,25H,3,9-12,14H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[3-(difluoromethyl)phenyl]-1-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]ethanone?
2-[3-(difluoromethyl)phenyl]-1-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]ethanone has a molecular weight of 466.53 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)phenyl]-1-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]ethanone is sourced from PubChem (CID 158027546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).