3-(4-fluorophenoxy)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide

C28H26FN5O3 — CID 122326154

About 3-(4-fluorophenoxy)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide

3-(4-fluorophenoxy)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide (PubChem CID 122326154) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(4-fluorophenoxy)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide
• PubChem CID: 122326154
• Molecular Formula: C28H26FN5O3
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.20
• IUPAC Name: 3-(4-fluorophenoxy)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide
• SMILES: Cc1cc(Nc2ccc(NC(=O)c3cccc(Oc4ccc(F)cc4)c3)cc2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C28H26FN5O3/c1-19-17-26(33-28(30-19)34-13-15-36-16-14-34)31-22-7-9-23(10-8-22)32-27(35)20-3-2-4-25(18-20)37-24-11-5-21(29)6-12-24/h2-12,17-18H,13-16H2,1H3,(H,32,35)(H,30,31,33)
• InChIKey: INDIEJJJQGMVFD-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide?

The IUPAC name of 3-(4-fluorophenoxy)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide (CID 122326154) is 3-(4-fluorophenoxy)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide.

What is the SMILES notation for 3-(4-fluorophenoxy)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide?

The canonical SMILES for 3-(4-fluorophenoxy)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide is Cc1cc(Nc2ccc(NC(=O)c3cccc(Oc4ccc(F)cc4)c3)cc2)nc(N2CCOCC2)n1.

What is the InChIKey of 3-(4-fluorophenoxy)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide?

The InChIKey is INDIEJJJQGMVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c1-19-17-26(33-28(30-19)34-13-15-36-16-14-34)31-22-7-9-23(10-8-22)32-27(35)20-3-2-4-25(18-20)37-24-11-5-21(29)6-12-24/h2-12,17-18H,13-16H2,1H3,(H,32,35)(H,30,31,33).

What are the key properties of 3-(4-fluorophenoxy)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide?

3-(4-fluorophenoxy)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide has a molecular weight of 499.55 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenoxy)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]benzamide is sourced from PubChem (CID 122326154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).