3-(difluoromethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide

C25H27F2N5O2 — CID 90461246

IUPAC3-(difluoromethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide
SMILESCCNc1nc(-c2cc(NC(=O)c3cccc(C(F)F)c3)ccc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C25H27F2N5O2/c1-3-28-25-30-21(15-22(31-25)32-9-11-34-12-10-32)20-14-19(8-7-16(20)2)29-24(33)18-6-4-5-17(13-18)23(26)27/h4-8,13-15,23H,3,9-12H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyXASCATHLORIIEH-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.91
Rot. Bonds7

About 3-(difluoromethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide

3-(difluoromethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide (PubChem CID 90461246) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-(difluoromethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide.

Molecular Properties

Compound Name3-(difluoromethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide
PubChem CID90461246
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name3-(difluoromethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide
SMILESCCNc1nc(-c2cc(NC(=O)c3cccc(C(F)F)c3)ccc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C25H27F2N5O2/c1-3-28-25-30-21(15-22(31-25)32-9-11-34-12-10-32)20-14-19(8-7-16(20)2)29-24(33)18-6-4-5-17(13-18)23(26)27/h4-8,13-15,23H,3,9-12H2,1-2H3,(H,29,33)(H,28,30,31)
InChIKeyXASCATHLORIIEH-UHFFFAOYSA-N
XLogP4.91
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide?
The IUPAC name of 3-(difluoromethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide (CID 90461246) is 3-(difluoromethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide.
What is the SMILES notation for 3-(difluoromethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide?
The canonical SMILES for 3-(difluoromethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide is CCNc1nc(-c2cc(NC(=O)c3cccc(C(F)F)c3)ccc2C)cc(N2CCOCC2)n1.
What is the InChIKey of 3-(difluoromethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide?
The InChIKey is XASCATHLORIIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-3-28-25-30-21(15-22(31-25)32-9-11-34-12-10-32)20-14-19(8-7-16(20)2)29-24(33)18-6-4-5-17(13-18)23(26)27/h4-8,13-15,23H,3,9-12H2,1-2H3,(H,29,33)(H,28,30,31).
What are the key properties of 3-(difluoromethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide?
3-(difluoromethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide has a molecular weight of 467.52 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]benzamide is sourced from PubChem (CID 90461246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).