[3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate

C26H26F3N7O5 — CID 155757337

About [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate

[3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (PubChem CID 155757337) has the molecular formula C26H26F3N7O5 and a molecular weight of 573.53 g/mol. Its IUPAC name is [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 155757337
• Molecular Formula: C26H26F3N7O5
• Molecular Weight: 573.53 g/mol
• Exact Mass: 573.19
• IUPAC Name: [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-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)ncc2C2=CCOCC2)c1
• InChI: InChI=1S/C26H26F3N7O5/c1-16(41-24(38)26(27,28)29)23(37)33-19-5-3-4-18(12-19)32-22-21(17-6-9-40-10-7-17)14-30-25(35-22)34-20-13-31-36(15-20)8-11-39-2/h3-6,12-15H,1,7-11H2,2H3,(H,33,37)(H2,30,32,34,35)
• InChIKey: AMAZYFJXQADUNL-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 141.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.53
LogP ≤ 5	4.17
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-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate (CID 155757337) is [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-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)ncc2C2=CCOCC2)c1.

What is the InChIKey of [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is AMAZYFJXQADUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O5/c1-16(41-24(38)26(27,28)29)23(37)33-19-5-3-4-18(12-19)32-22-21(17-6-9-40-10-7-17)14-30-25(35-22)34-20-13-31-36(15-20)8-11-39-2/h3-6,12-15H,1,7-11H2,2H3,(H,33,37)(H2,30,32,34,35).

What are the key properties of [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate?

[3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 573.53 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[5-(3,6-dihydro-2H-pyran-4-yl)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]anilino]-3-oxoprop-1-en-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155757337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).