Basic information
- CAS
896720-20-0- Standard SMILES
Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1- InChIKey
WUTVMXLIGHTZJC-OAQYLSRUSA-N- Molecular formula
- C24H20Cl2FN5O2
- Average molar mass
- 500.3 g/mol
- Monoisotopic mass
- 499.0978084
Overview
4-[2-(2-chloro-4-fluoroanilino)-5-methyl-4-pyrimidinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide is a heteroarene and an aromatic amide.
Names & identifiers
- Preferred name
- 4-(2-((2-Chloro-4-fluorophenyl)amino)-5-methyl-4-pyrimidinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide
- IUPAC
- 4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
- English name
- 1H-Pyrrole-2-carboxaMide, 4-[2-[(2-chloro-4-fluorophenyl)aMino]-5-Methyl-4-pyriMidinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-
- Molecular formula
- C24H20Cl2FN5O2
- Molecular weight
- 500.35
Names & synonyms
4-(2-((2-Chloro-4-fluorophenyl)amino)-5-methyl-4-pyrimidinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamideRefChem:912040VX-11e896720-20-0VTX-11e4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamideVX11E4-{2-[(2-Chloro-4-Fluorophenyl)amino]-5-Methylpyrimidin-4-Yl}-N-[(1s)-1-(3-Chlorophenyl)-2-Hydroxyethyl]-1h-Pyrrole-2-CarboxamideERK11e1H-Pyrrole-2-carboxamide, 4-[2-[(2-chloro-4-fluorophenyl)amino]-5-methyl-4-pyrimidinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-CID 11634725(S)-4-(2-((2-Chloro-4-fluorophenyl)amino)-5-methylpyrimidin-4-yl)-N-(1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide
Show more names
VX 11eCS-1121Vertex-11eVX 11EVX-11e ，S7709ERK Inhibitor VIIIVX-11e(TCS ERK 11e)
NCGC00242487CS-0995NCGC00242487-01NCGC00242487-02AC-29012C24H20Cl2FN5O2Vertex 11eTCS ERK 11e
Database identifiers
- CAS
896720-20-0- PubChem CID
- 11634725
- DTXSID
DTXSID00469774- ChEMBL
CHEMBL583042- ChEBI
CHEBI:95049- Nikkaji
- J3.417.196C
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 679
Physicochemical properties
- Density
- 1.447 · 1.447±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- solubility
- 25 mg/mL · ≥25 mg/mL in DMSO; insoluble in H2O; ≥12.65 mg/mL in EtOH with ultrasonic
- form
- solid
- pka
- 13.65 · 13.65±0.50(Predicted)
- color
- White to off-white
- InChIKey
- WUTVMXLIGHTZJC-OAQYLSRUSA-N
- SMILES
- N1C=C(C2C(C)=CN=C(NC3=CC=C(F)C=C3Cl)N=2)C=C1C(N[C@@H](C1=CC=CC(Cl)=C1)CO)=O
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 28 · NA.28
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P264-P280-P305+P351+P338-P233
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P264-P280-P305+P351+P338-P233
Chemistry & industry
Applications
UsesVX 11e is a pyrimidylpyrrole ERK inhibitor.
Suppliers69 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
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Additional notes
DefinitionChEBI: 4-[2-(2-chloro-4-fluoroanilino)-5-methyl-4-pyrimidinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide is a heteroarene and an aromatic amide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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