4-[(buta-1,3-dien-2-yldiazenyl)-prop-2-enylamino]oxy-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one

C23H28F3N7O2S — CID 142220559

About 4-[(buta-1,3-dien-2-yldiazenyl)-prop-2-enylamino]oxy-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one

4-[(buta-1,3-dien-2-yldiazenyl)-prop-2-enylamino]oxy-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one (PubChem CID 142220559) has the molecular formula C23H28F3N7O2S and a molecular weight of 523.59 g/mol. Its IUPAC name is 4-[(buta-1,3-dien-2-yldiazenyl)-prop-2-enylamino]oxy-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[(buta-1,3-dien-2-yldiazenyl)-prop-2-enylamino]oxy-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
• PubChem CID: 142220559
• Molecular Formula: C23H28F3N7O2S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.20
• IUPAC Name: 4-[(buta-1,3-dien-2-yldiazenyl)-prop-2-enylamino]oxy-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
• SMILES: C=CCN(/N=N/C(=C)C=C)OCCCC(=O)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1
• InChI: InChI=1S/C23H28F3N7O2S/c1-4-8-33(30-29-17(3)5-2)35-13-6-7-20(34)31-9-11-32(12-10-31)21-19-14-18(15-23(24,25)26)36-22(19)28-16-27-21/h4-5,14,16H,1-3,6-13,15H2/b30-29+
• InChIKey: IZDCMAZMGOXIHE-QVIHXGFCSA-N
• XLogP: 4.71
• TPSA: 86.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(buta-1,3-dien-2-yldiazenyl)-prop-2-enylamino]oxy-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?

The IUPAC name of 4-[(buta-1,3-dien-2-yldiazenyl)-prop-2-enylamino]oxy-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one (CID 142220559) is 4-[(buta-1,3-dien-2-yldiazenyl)-prop-2-enylamino]oxy-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one.

What is the SMILES notation for 4-[(buta-1,3-dien-2-yldiazenyl)-prop-2-enylamino]oxy-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?

The canonical SMILES for 4-[(buta-1,3-dien-2-yldiazenyl)-prop-2-enylamino]oxy-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one is C=CCN(/N=N/C(=C)C=C)OCCCC(=O)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1.

What is the InChIKey of 4-[(buta-1,3-dien-2-yldiazenyl)-prop-2-enylamino]oxy-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?

The InChIKey is IZDCMAZMGOXIHE-QVIHXGFCSA-N. The full InChI is InChI=1S/C23H28F3N7O2S/c1-4-8-33(30-29-17(3)5-2)35-13-6-7-20(34)31-9-11-32(12-10-31)21-19-14-18(15-23(24,25)26)36-22(19)28-16-27-21/h4-5,14,16H,1-3,6-13,15H2/b30-29+.

What are the key properties of 4-[(buta-1,3-dien-2-yldiazenyl)-prop-2-enylamino]oxy-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one?

4-[(buta-1,3-dien-2-yldiazenyl)-prop-2-enylamino]oxy-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one has a molecular weight of 523.59 g/mol, XLogP of 4.71, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(buta-1,3-dien-2-yldiazenyl)-prop-2-enylamino]oxy-1-[4-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 142220559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).