[3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]oxymethyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate

C24H24F3N7O5 — CID 155757244

About [3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]oxymethyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate

[3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]oxymethyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (PubChem CID 155757244) has the molecular formula C24H24F3N7O5 and a molecular weight of 547.49 g/mol. Its IUPAC name is [3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]oxymethyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]oxymethyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 155757244
• Molecular Formula: C24H24F3N7O5
• Molecular Weight: 547.49 g/mol
• Exact Mass: 547.18
• IUPAC Name: [3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]oxymethyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
• SMILES: C=C(OC(=O)C(F)(F)F)C(=O)Nc1cccc(COc2nc(Nc3cnn(C)c3)ncc2N2CCOCC2)c1
• InChI: InChI=1S/C24H24F3N7O5/c1-15(39-22(36)24(25,26)27)20(35)30-17-5-3-4-16(10-17)14-38-21-19(34-6-8-37-9-7-34)12-28-23(32-21)31-18-11-29-33(2)13-18/h3-5,10-13H,1,6-9,14H2,2H3,(H,30,35)(H,28,31,32)
• InChIKey: NXYPFEPGEYFRPJ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 132.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.49
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]oxymethyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]oxymethyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (CID 155757244) is [3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]oxymethyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]oxymethyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]oxymethyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is C=C(OC(=O)C(F)(F)F)C(=O)Nc1cccc(COc2nc(Nc3cnn(C)c3)ncc2N2CCOCC2)c1.

What is the InChIKey of [3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]oxymethyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is NXYPFEPGEYFRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O5/c1-15(39-22(36)24(25,26)27)20(35)30-17-5-3-4-16(10-17)14-38-21-19(34-6-8-37-9-7-34)12-28-23(32-21)31-18-11-29-33(2)13-18/h3-5,10-13H,1,6-9,14H2,2H3,(H,30,35)(H,28,31,32).

What are the key properties of [3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]oxymethyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

[3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]oxymethyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 547.49 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]oxymethyl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155757244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).