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

C20H27F3N8O — CID 163257802

IUPAC4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one
SMILESCC1CNCCN1/C(N)=C/c1c(NCc2cc(N)cc(C(F)(F)F)c2)nn(C)c(=O)c1N
InChIInChI=1S/C20H27F3N8O/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/h5-8,11,27H,3-4,9-10,24-26H2,1-2H3,(H,28,29)/b16-8+
InChIKeyVYRMTTRYKGRKJR-LZYBPNLTSA-N
MW452.49 g/mol
LogP1.13
Rot. Bonds5

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

4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one (PubChem CID 163257802) has the molecular formula C20H27F3N8O and a molecular weight of 452.49 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.

Molecular Properties

Compound Name4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one
PubChem CID163257802
Molecular FormulaC20H27F3N8O
Molecular Weight452.49 g/mol
Exact Mass452.23
IUPAC Name4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one
SMILESCC1CNCCN1/C(N)=C/c1c(NCc2cc(N)cc(C(F)(F)F)c2)nn(C)c(=O)c1N
InChIInChI=1S/C20H27F3N8O/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/h5-8,11,27H,3-4,9-10,24-26H2,1-2H3,(H,28,29)/b16-8+
InChIKeyVYRMTTRYKGRKJR-LZYBPNLTSA-N
XLogP1.13
TPSA140.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dimethyl-6-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-1,2,4-triazine-3,5-dione
CID 9824518
2,4-Dimethyl-6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethylamino]-1,2,4-triazine-3,5-dione
CID 15229536
N-(3,5-dimethylphenyl)-4-[1-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazin-3-yl]piperazine-1-carboxamide
CID 50789131
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 155686409
[4-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]imino-2,7-dimethyl-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl]-(4-iodopiperazin-1-yl)methanone
CID 155686437
2-[4-[(Z)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]-2-oxo-1-pyridinyl]acetamide
CID 163257232
4-amino-5-[(E)-2-amino-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)ethenyl]-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methylpyridazin-3-one
CID 163257271
6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-1H-pyrimidin-2-one;ethane
CID 163257371
4-amino-6-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-2-methyl-5-[(Z)-2,5,7-triaminohept-1-enyl]pyridazin-3-one
CID 163257463
6-amino-5-[(E)-2-amino-2-piperazin-1-ylethenyl]-4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-1H-pyrimidin-2-one
CID 163257662
4-[(E)-1-amino-2-[5-amino-3-[[3-(difluoromethyl)-2-fluorophenyl]methylamino]-1-methyl-6-oxopyridazin-4-yl]ethenyl]piperazine-2-carbonitrile
CID 163257702
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

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?
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 (CID 163257802) is 4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one.
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?
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 is 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?
The InChIKey is VYRMTTRYKGRKJR-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H27F3N8O/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/h5-8,11,27H,3-4,9-10,24-26H2,1-2H3,(H,28,29)/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?
4-amino-5-[(E)-2-amino-2-(2-methylpiperazin-1-yl)ethenyl]-6-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylpyridazin-3-one has a molecular weight of 452.49 g/mol, XLogP of 1.13, 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 is sourced from PubChem (CID 163257802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).