4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane

C24H39F3N8O — CID 163257801

About 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane

4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane (PubChem CID 163257801) has the molecular formula C24H39F3N8O and a molecular weight of 512.63 g/mol. Its IUPAC name is 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane.

Molecular Properties

• Compound Name: 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane
• PubChem CID: 163257801
• Molecular Formula: C24H39F3N8O
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.32
• IUPAC Name: 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane
• SMILES: CC.CC.CC1CNCCN1/C(N)=C/c1c(NCc2cc(N)cc(C(F)(F)F)c2)nn(C)c(=O)c1N
• InChI: InChI=1S/C20H27F3N8O.2C2H6/c1-11-9-27-3-4-31(11)16(25)8-15-17(26)19(32)30(2)29-18(15)28-10-12-5-13(20(21,22)23)7-14(24)6-12;2*1-2/h5-8,11,27H,3-4,9-10,24-26H2,1-2H3,(H,28,29);2*1-2H3/b16-8+
• InChIKey: HOWBQCPEBZTCJL-RFZNCAAWSA-N
• XLogP: 3.18
• TPSA: 140.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane?

The IUPAC name of 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane (CID 163257801) is 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane.

What is the SMILES notation for 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane?

The canonical SMILES for 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane is CC.CC.CC1CNCCN1/C(N)=C/c1c(NCc2cc(N)cc(C(F)(F)F)c2)nn(C)c(=O)c1N.

What is the InChIKey of 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane?

The InChIKey is HOWBQCPEBZTCJL-RFZNCAAWSA-N. The full InChI is InChI=1S/C20H27F3N8O.2C2H6/c1-11-9-27-3-4-31(11)16(25)8-15-17(26)19(32)30(2)29-18(15)28-10-12-5-13(20(21,22)23)7-14(24)6-12;2*1-2/h5-8,11,27H,3-4,9-10,24-26H2,1-2H3,(H,28,29);2*1-2H3/b16-8+;;.

What are the key properties of 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane?

4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane has a molecular weight of 512.63 g/mol, XLogP of 3.18, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one;ethane is sourced from PubChem (CID 163257801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).