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

C25H27F3N8O5 — CID 155757264

About [3-[3-[[2-[[1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (PubChem CID 155757264) has the molecular formula C25H27F3N8O5 and a molecular weight of 576.54 g/mol. Its IUPAC name is [3-[3-[[2-[[1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 155757264
• Molecular Formula: C25H27F3N8O5
• Molecular Weight: 576.54 g/mol
• Exact Mass: 576.21
• IUPAC Name: [3-[3-[[2-[[1-(2-methoxyethyl)pyrazol-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(CCOC)c3)ncc2N2CCOCC2)c1
• InChI: InChI=1S/C25H27F3N8O5/c1-16(41-23(38)25(26,27)28)22(37)32-18-5-3-4-17(12-18)31-21-20(35-6-10-40-11-7-35)14-29-24(34-21)33-19-13-30-36(15-19)8-9-39-2/h3-5,12-15H,1,6-11H2,2H3,(H,32,37)(H2,29,31,33,34)
• InChIKey: LTHQZRIIVVRYDZ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 144.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-4-yl]amino]-5-morpholin-4-ylpyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (CID 155757264) is [3-[3-[[2-[[1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-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(CCOC)c3)ncc2N2CCOCC2)c1.

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

The InChIKey is LTHQZRIIVVRYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O5/c1-16(41-23(38)25(26,27)28)22(37)32-18-5-3-4-17(12-18)31-21-20(35-6-10-40-11-7-35)14-29-24(34-21)33-19-13-30-36(15-19)8-9-39-2/h3-5,12-15H,1,6-11H2,2H3,(H,32,37)(H2,29,31,33,34).

What are the key properties of [3-[3-[[2-[[1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-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 576.54 g/mol, XLogP of 3.20, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[2-[[1-(2-methoxyethyl)pyrazol-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 155757264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).