N'-(2-aminoanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-methanimidoyl-3-(methylaminomethyl)anilino]ethanimidamide;2,2,2-trifluoroacetic acid

C27H31F4N7O4 — CID 143779790

IUPACN'-(2-aminoanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-methanimidoyl-3-(methylaminomethyl)anilino]ethanimidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C/c1ccc(NC(/C(N)=N/Nc2ccccc2N)c2cc(OC)c(OC)cc2F)cc1CNC
InChIInChI=1S/C25H30FN7O2.C2HF3O2/c1-30-14-16-10-17(9-8-15(16)13-27)31-24(18-11-22(34-2)23(35-3)12-19(18)26)25(29)33-32-21-7-5-4-6-20(21)28;3-2(4,5)1(6)7/h4-13,24,27,30-32H,14,28H2,1-3H3,(H2,29,33);(H,6,7)/b27-13+;
InChIKeyVNWAXMHVIUUYHG-LPUIDCEHSA-N
MW593.58 g/mol
LogP4.31
Rot. Bonds11

About N'-(2-aminoanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-methanimidoyl-3-(methylaminomethyl)anilino]ethanimidamide;2,2,2-trifluoroacetic acid

N'-(2-aminoanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-methanimidoyl-3-(methylaminomethyl)anilino]ethanimidamide;2,2,2-trifluoroacetic acid (PubChem CID 143779790) has the molecular formula C27H31F4N7O4 and a molecular weight of 593.58 g/mol. Its IUPAC name is N'-(2-aminoanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-methanimidoyl-3-(methylaminomethyl)anilino]ethanimidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN'-(2-aminoanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-methanimidoyl-3-(methylaminomethyl)anilino]ethanimidamide;2,2,2-trifluoroacetic acid
PubChem CID143779790
Molecular FormulaC27H31F4N7O4
Molecular Weight593.58 g/mol
Exact Mass593.24
IUPAC NameN'-(2-aminoanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-methanimidoyl-3-(methylaminomethyl)anilino]ethanimidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C/c1ccc(NC(/C(N)=N/Nc2ccccc2N)c2cc(OC)c(OC)cc2F)cc1CNC
InChIInChI=1S/C25H30FN7O2.C2HF3O2/c1-30-14-16-10-17(9-8-15(16)13-27)31-24(18-11-22(34-2)23(35-3)12-19(18)26)25(29)33-32-21-7-5-4-6-20(21)28;3-2(4,5)1(6)7/h4-13,24,27,30-32H,14,28H2,1-3H3,(H2,29,33);(H,6,7)/b27-13+;
InChIKeyVNWAXMHVIUUYHG-LPUIDCEHSA-N
XLogP4.31
TPSA180.10 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.58
LogP ≤ 54.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]hydrazinyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 68652252
4-[[2-[2-(2-bromobenzoyl)hydrazinyl]-1-(2-fluoro-4,5-dimethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 11556521
4-[2-[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 137030197
[5-[[[1-(2-aminophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-fluoro-4,5-dimethoxyphenyl)methyl]amino]-2-carbamimidoylphenyl] 2,2,2-trifluoroacetate
CID 140522219
methyl 3-[(2Z)-2-[1-amino-2-[4-cyano-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]-2-[5-ethyl-2-fluoro-3-(2-hydroxyethoxy)phenyl]ethylidene]hydrazinyl]thiophene-2-carboxylate
CID 143779833
2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid
CID 18551843
ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70002229
ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 149431744
acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid
CID 70282411
2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039774
4-[[2-(2-benzoylhydrazinyl)-1-[3-ethoxy-4-(2-methoxyethoxy)phenyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652684
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol
CID 171251040

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-methanimidoyl-3-(methylaminomethyl)anilino]ethanimidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N'-(2-aminoanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-methanimidoyl-3-(methylaminomethyl)anilino]ethanimidamide;2,2,2-trifluoroacetic acid (CID 143779790) is N'-(2-aminoanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-methanimidoyl-3-(methylaminomethyl)anilino]ethanimidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N'-(2-aminoanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-methanimidoyl-3-(methylaminomethyl)anilino]ethanimidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N'-(2-aminoanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-methanimidoyl-3-(methylaminomethyl)anilino]ethanimidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C/c1ccc(NC(/C(N)=N/Nc2ccccc2N)c2cc(OC)c(OC)cc2F)cc1CNC.
What is the InChIKey of N'-(2-aminoanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-methanimidoyl-3-(methylaminomethyl)anilino]ethanimidamide;2,2,2-trifluoroacetic acid?
The InChIKey is VNWAXMHVIUUYHG-LPUIDCEHSA-N. The full InChI is InChI=1S/C25H30FN7O2.C2HF3O2/c1-30-14-16-10-17(9-8-15(16)13-27)31-24(18-11-22(34-2)23(35-3)12-19(18)26)25(29)33-32-21-7-5-4-6-20(21)28;3-2(4,5)1(6)7/h4-13,24,27,30-32H,14,28H2,1-3H3,(H2,29,33);(H,6,7)/b27-13+;.
What are the key properties of N'-(2-aminoanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-methanimidoyl-3-(methylaminomethyl)anilino]ethanimidamide;2,2,2-trifluoroacetic acid?
N'-(2-aminoanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-methanimidoyl-3-(methylaminomethyl)anilino]ethanimidamide;2,2,2-trifluoroacetic acid has a molecular weight of 593.58 g/mol, XLogP of 4.31, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)-2-[4-methanimidoyl-3-(methylaminomethyl)anilino]ethanimidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143779790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).