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

C23H23F3N8O4 — CID 155757225

About [3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]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]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (PubChem CID 155757225) has the molecular formula C23H23F3N8O4 and a molecular weight of 532.48 g/mol. Its IUPAC name is [3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]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]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 155757225
• Molecular Formula: C23H23F3N8O4
• Molecular Weight: 532.48 g/mol
• Exact Mass: 532.18
• IUPAC Name: [3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
• SMILES: C=C(OC(=O)C(F)(F)F)C(=O)Nc1cccc(Nc2nc(Nc3cnn(C)c3)ncc2N2CCOCC2)c1
• InChI: InChI=1S/C23H23F3N8O4/c1-14(38-21(36)23(24,25)26)20(35)30-16-5-3-4-15(10-16)29-19-18(34-6-8-37-9-7-34)12-27-22(32-19)31-17-11-28-33(2)13-17/h3-5,10-13H,1,6-9H2,2H3,(H,30,35)(H2,27,29,31,32)
• InChIKey: YNNRLEAHGSTPDR-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 135.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
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]amino]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]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (CID 155757225) is [3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]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]amino]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]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is C=C(OC(=O)C(F)(F)F)C(=O)Nc1cccc(Nc2nc(Nc3cnn(C)c3)ncc2N2CCOCC2)c1.

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

The InChIKey is YNNRLEAHGSTPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N8O4/c1-14(38-21(36)23(24,25)26)20(35)30-16-5-3-4-15(10-16)29-19-18(34-6-8-37-9-7-34)12-27-22(32-19)31-17-11-28-33(2)13-17/h3-5,10-13H,1,6-9H2,2H3,(H,30,35)(H2,27,29,31,32).

What are the key properties of [3-[3-[[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]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]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 532.48 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 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]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155757225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).