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;ethane

C27H40F3N7O2S — CID 142220558

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;ethane

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;ethane (PubChem CID 142220558) has the molecular formula C27H40F3N7O2S and a molecular weight of 583.73 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;ethane.

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;ethane
• PubChem CID: 142220558
• Molecular Formula: C27H40F3N7O2S
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.29
• 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;ethane
• SMILES: C=CCN(/N=N/C(=C)C=C)OCCCC(=O)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1.CC.CC
• InChI: InChI=1S/C23H28F3N7O2S.2C2H6/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;2*1-2/h4-5,14,16H,1-3,6-13,15H2;2*1-2H3/b30-29+
• InChIKey: BTSGSSNBQQOZDM-NFOZGECASA-N
• XLogP: 6.76
• TPSA: 86.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	6.76
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;ethane?

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;ethane (CID 142220558) 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;ethane.

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;ethane?

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;ethane is C=CCN(/N=N/C(=C)C=C)OCCCC(=O)N1CCN(c2ncnc3sc(CC(F)(F)F)cc23)CC1.CC.CC.

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;ethane?

The InChIKey is BTSGSSNBQQOZDM-NFOZGECASA-N. The full InChI is InChI=1S/C23H28F3N7O2S.2C2H6/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;2*1-2/h4-5,14,16H,1-3,6-13,15H2;2*1-2H3/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;ethane?

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;ethane has a molecular weight of 583.73 g/mol, XLogP of 6.76, 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;ethane is sourced from PubChem (CID 142220558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).