N-[(3-fluorophenyl)methyl]-3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid

C25H27F4N5O3 — CID 44528020

About N-[(3-fluorophenyl)methyl]-3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid

N-[(3-fluorophenyl)methyl]-3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528020) has the molecular formula C25H27F4N5O3 and a molecular weight of 521.52 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3-fluorophenyl)methyl]-3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44528020
• Molecular Formula: C25H27F4N5O3
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.21
• IUPAC Name: N-[(3-fluorophenyl)methyl]-3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(CNc2nc(C)cc(NCCC(=O)NCc3cccc(F)c3)n2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H26FN5O.C2HF3O2/c1-16-5-3-6-18(11-16)15-27-23-28-17(2)12-21(29-23)25-10-9-22(30)26-14-19-7-4-8-20(24)13-19;3-2(4,5)1(6)7/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,26,30)(H2,25,27,28,29);(H,6,7)
• InChIKey: RRYKYEMXRISSCG-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 116.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(3-fluorophenyl)methyl]-3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid (CID 44528020) is N-[(3-fluorophenyl)methyl]-3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(3-fluorophenyl)methyl]-3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(3-fluorophenyl)methyl]-3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid is Cc1cccc(CNc2nc(C)cc(NCCC(=O)NCc3cccc(F)c3)n2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3-fluorophenyl)methyl]-3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is RRYKYEMXRISSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O.C2HF3O2/c1-16-5-3-6-18(11-16)15-27-23-28-17(2)12-21(29-23)25-10-9-22(30)26-14-19-7-4-8-20(24)13-19;3-2(4,5)1(6)7/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,26,30)(H2,25,27,28,29);(H,6,7).

What are the key properties of N-[(3-fluorophenyl)methyl]-3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid?

N-[(3-fluorophenyl)methyl]-3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 521.52 g/mol, XLogP of 4.60, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluorophenyl)methyl]-3-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).