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

C23H22F3N7O4 — CID 155757272

About [3-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]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]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (PubChem CID 155757272) has the molecular formula C23H22F3N7O4 and a molecular weight of 517.47 g/mol. Its IUPAC name is [3-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]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]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 155757272
• Molecular Formula: C23H22F3N7O4
• Molecular Weight: 517.47 g/mol
• Exact Mass: 517.17
• IUPAC Name: [3-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
• SMILES: C=C(OC(=O)C(F)(F)F)C(=O)Nc1cccc(-c2nc(Nc3cnn(C)c3)ncc2N2CCOCC2)c1
• InChI: InChI=1S/C23H22F3N7O4/c1-14(37-21(35)23(24,25)26)20(34)29-16-5-3-4-15(10-16)19-18(33-6-8-36-9-7-33)12-27-22(31-19)30-17-11-28-32(2)13-17/h3-5,10-13H,1,6-9H2,2H3,(H,29,34)(H,27,30,31)
• InChIKey: AUBAHUJJVRXVLK-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.47
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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]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]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (CID 155757272) is [3-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]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]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]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is C=C(OC(=O)C(F)(F)F)C(=O)Nc1cccc(-c2nc(Nc3cnn(C)c3)ncc2N2CCOCC2)c1.

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

The InChIKey is AUBAHUJJVRXVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O4/c1-14(37-21(35)23(24,25)26)20(34)29-16-5-3-4-15(10-16)19-18(33-6-8-36-9-7-33)12-27-22(31-19)30-17-11-28-32(2)13-17/h3-5,10-13H,1,6-9H2,2H3,(H,29,34)(H,27,30,31).

What are the key properties of [3-[3-[2-[(1-methylpyrazol-4-yl)amino]-5-morpholin-4-ylpyrimidin-4-yl]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]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 517.47 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 10 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]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155757272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).