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

C21H29F3N8O — CID 167022582

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

4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one (PubChem CID 167022582) has the molecular formula C21H29F3N8O and a molecular weight of 466.51 g/mol. Its IUPAC name is 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one.

Molecular Properties

• Compound Name: 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one
• PubChem CID: 167022582
• Molecular Formula: C21H29F3N8O
• Molecular Weight: 466.51 g/mol
• Exact Mass: 466.24
• IUPAC Name: 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one
• SMILES: CC1CNCCN1/C(N)=C/c1c(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)nn(C)c(=O)c1N
• InChI: InChI=1S/C21H29F3N8O/c1-11-10-28-4-5-32(11)17(26)9-16-18(27)20(33)31(3)30-19(16)29-12(2)13-6-14(21(22,23)24)8-15(25)7-13/h6-9,11-12,28H,4-5,10,25-27H2,1-3H3,(H,29,30)/b17-9+/t11?,12-/m1/s1
• InChIKey: MLZXFJYEVORIFM-XDDJYSQTSA-N
• XLogP: 1.69
• TPSA: 140.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.51
LogP ≤ 5	1.69
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-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one?

The IUPAC name of 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one (CID 167022582) is 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one.

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

The canonical SMILES for 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one is CC1CNCCN1/C(N)=C/c1c(N[C@H](C)c2cc(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-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one?

The InChIKey is MLZXFJYEVORIFM-XDDJYSQTSA-N. The full InChI is InChI=1S/C21H29F3N8O/c1-11-10-28-4-5-32(11)17(26)9-16-18(27)20(33)31(3)30-19(16)29-12(2)13-6-14(21(22,23)24)8-15(25)7-13/h6-9,11-12,28H,4-5,10,25-27H2,1-3H3,(H,29,30)/b17-9+/t11?,12-/m1/s1.

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

4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one has a molecular weight of 466.51 g/mol, XLogP of 1.69, 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-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 167022582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).