2-amino-1-[1-[4-chloro-3-[(E)-1-[(2Z)-2-ethylidenehydrazinyl]but-1-enyl]phenyl]-2-methoxyethyl]-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-4H-imidazol-5-one

C28H29ClFN7O2 — CID 142558804

IUPAC2-amino-1-[1-[4-chloro-3-[(E)-1-[(2Z)-2-ethylidenehydrazinyl]but-1-enyl]phenyl]-2-methoxyethyl]-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-4H-imidazol-5-one
SMILESC/C=N\N/C(=C/CC)c1cc(C(COC)N2C(=O)C(c3ccc(-c4ncccn4)cc3F)N=C2N)ccc1Cl
InChIInChI=1S/C28H29ClFN7O2/c1-4-7-23(36-34-5-2)20-14-17(9-11-21(20)29)24(16-39-3)37-27(38)25(35-28(37)31)19-10-8-18(15-22(19)30)26-32-12-6-13-33-26/h5-15,24-25,36H,4,16H2,1-3H3,(H2,31,35)/b23-7+,34-5-
InChIKeyRGLVJUUDZVSDEH-GPMKYJFISA-N
MW550.04 g/mol
LogP4.87
Rot. Bonds10

About 2-amino-1-[1-[4-chloro-3-[(E)-1-[(2Z)-2-ethylidenehydrazinyl]but-1-enyl]phenyl]-2-methoxyethyl]-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-4H-imidazol-5-one

2-amino-1-[1-[4-chloro-3-[(E)-1-[(2Z)-2-ethylidenehydrazinyl]but-1-enyl]phenyl]-2-methoxyethyl]-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-4H-imidazol-5-one (PubChem CID 142558804) has the molecular formula C28H29ClFN7O2 and a molecular weight of 550.04 g/mol. Its IUPAC name is 2-amino-1-[1-[4-chloro-3-[(E)-1-[(2Z)-2-ethylidenehydrazinyl]but-1-enyl]phenyl]-2-methoxyethyl]-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-4H-imidazol-5-one.

Molecular Properties

Compound Name2-amino-1-[1-[4-chloro-3-[(E)-1-[(2Z)-2-ethylidenehydrazinyl]but-1-enyl]phenyl]-2-methoxyethyl]-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-4H-imidazol-5-one
PubChem CID142558804
Molecular FormulaC28H29ClFN7O2
Molecular Weight550.04 g/mol
Exact Mass549.21
IUPAC Name2-amino-1-[1-[4-chloro-3-[(E)-1-[(2Z)-2-ethylidenehydrazinyl]but-1-enyl]phenyl]-2-methoxyethyl]-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-4H-imidazol-5-one
SMILESC/C=N\N/C(=C/CC)c1cc(C(COC)N2C(=O)C(c3ccc(-c4ncccn4)cc3F)N=C2N)ccc1Cl
InChIInChI=1S/C28H29ClFN7O2/c1-4-7-23(36-34-5-2)20-14-17(9-11-21(20)29)24(16-39-3)37-27(38)25(35-28(37)31)19-10-8-18(15-22(19)30)26-32-12-6-13-33-26/h5-15,24-25,36H,4,16H2,1-3H3,(H2,31,35)/b23-7+,34-5-
InChIKeyRGLVJUUDZVSDEH-GPMKYJFISA-N
XLogP4.87
TPSA118.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.04
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[1-[2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-5-oxo-4H-imidazol-1-yl]-2-methoxyethyl]-2-chloro-N'-methanimidoylbenzenecarboximidamide
CID 142559013
(4R)-2-amino-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-ethoxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4H-imidazol-5-one;formamide;propane
CID 142558776
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
CID 138551926
[2-[2-amino-4-[4-(2-methylpyrazol-3-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-(4-chlorophenyl)ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 142559202
[2-[2-amino-4-[4-(1-methylpyrazol-3-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-(2,2,2-trifluoroethyl)carbamate;2,2-dimethylpropane
CID 142558713
[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,3-dihydro-1,2,4-triazol-3-yl]phenyl]ethyl] N-(1,1-difluoro-2-methylpropan-2-yl)carbamate
CID 142559155
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[difluoromethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] carbamate
CID 142559475
(4R)-2-amino-1-[(1R)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]propyl]-4-[2-(difluoromethyl)quinolin-6-yl]-4H-imidazol-5-one;ethane
CID 142558979
2-(3-fluoro-4-methoxyphenyl)pyrimidine
CID 134263784
[(2S)-2-[(4R)-2-amino-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 155110385
[2-[2-amino-4-(4-imidazo[1,2-a]pyridin-7-ylphenyl)-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] formate;2,2-dimethylpropane;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine
CID 142559442
[(2S)-2-[(4R)-2-amino-4-[4-(1-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 155110391

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[1-[4-chloro-3-[(E)-1-[(2Z)-2-ethylidenehydrazinyl]but-1-enyl]phenyl]-2-methoxyethyl]-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-4H-imidazol-5-one?
The IUPAC name of 2-amino-1-[1-[4-chloro-3-[(E)-1-[(2Z)-2-ethylidenehydrazinyl]but-1-enyl]phenyl]-2-methoxyethyl]-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-4H-imidazol-5-one (CID 142558804) is 2-amino-1-[1-[4-chloro-3-[(E)-1-[(2Z)-2-ethylidenehydrazinyl]but-1-enyl]phenyl]-2-methoxyethyl]-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-4H-imidazol-5-one.
What is the SMILES notation for 2-amino-1-[1-[4-chloro-3-[(E)-1-[(2Z)-2-ethylidenehydrazinyl]but-1-enyl]phenyl]-2-methoxyethyl]-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-4H-imidazol-5-one?
The canonical SMILES for 2-amino-1-[1-[4-chloro-3-[(E)-1-[(2Z)-2-ethylidenehydrazinyl]but-1-enyl]phenyl]-2-methoxyethyl]-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-4H-imidazol-5-one is C/C=N\N/C(=C/CC)c1cc(C(COC)N2C(=O)C(c3ccc(-c4ncccn4)cc3F)N=C2N)ccc1Cl.
What is the InChIKey of 2-amino-1-[1-[4-chloro-3-[(E)-1-[(2Z)-2-ethylidenehydrazinyl]but-1-enyl]phenyl]-2-methoxyethyl]-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-4H-imidazol-5-one?
The InChIKey is RGLVJUUDZVSDEH-GPMKYJFISA-N. The full InChI is InChI=1S/C28H29ClFN7O2/c1-4-7-23(36-34-5-2)20-14-17(9-11-21(20)29)24(16-39-3)37-27(38)25(35-28(37)31)19-10-8-18(15-22(19)30)26-32-12-6-13-33-26/h5-15,24-25,36H,4,16H2,1-3H3,(H2,31,35)/b23-7+,34-5-.
What are the key properties of 2-amino-1-[1-[4-chloro-3-[(E)-1-[(2Z)-2-ethylidenehydrazinyl]but-1-enyl]phenyl]-2-methoxyethyl]-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-4H-imidazol-5-one?
2-amino-1-[1-[4-chloro-3-[(E)-1-[(2Z)-2-ethylidenehydrazinyl]but-1-enyl]phenyl]-2-methoxyethyl]-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-4H-imidazol-5-one has a molecular weight of 550.04 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[1-[4-chloro-3-[(E)-1-[(2Z)-2-ethylidenehydrazinyl]but-1-enyl]phenyl]-2-methoxyethyl]-4-(2-fluoro-4-pyrimidin-2-ylphenyl)-4H-imidazol-5-one is sourced from PubChem (CID 142558804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).