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VX-11e

CAT: 0607-A3931-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-A3931-10Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
ERK inhibitor
CAS Number
896720-20-0
Product Name Alternative
4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
Sequence
VX 11e, VX11e
Field of Research
MAPK Signaling ERK
Purity
0.9899
Form
A solid
Solubility
≥25 mg/mL in DMSO; insoluble in H2O; ≥12.65 mg/mL in EtOH with ultrasonic
Smiles
CC1=CN=C(N=C1C2=CNC(=C2)C(=O)NC(CO)C3=CC(=CC=C3)Cl)NC4=C(C=C(C=C4)F)Cl
Molecular Formula
C24H20Cl2FN5O2
Molecular Weight
500.35
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

4-(2-((2-Chloro-4-fluorophenyl)amino)-5-methyl-4-pyrimidinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide

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.

CAS Number896720-20-0
PubChem CID11634725
IUPAC Name4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
Molecular FormulaC24H20Cl2FN5O2
Molecular Weight500.3
XLogP4.7
Topological Polar Surface Area103
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity679
SMILES
CC1=CN=C(N=C1C2=CNC(=C2)C(=O)N[C@H](CO)C3=CC(=CC=C3)Cl)NC4=C(C=C(C=C4)F)Cl
InChI
InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
InChIKey
WUTVMXLIGHTZJC-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of 4-(2-((2-Chloro-4-fluorophenyl)amino)-5-methyl-4-pyrimidinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CAS: 896720-20-0
CID: 11634725
Formula: C24H20Cl2FN5O2
MW: 500.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight500.3
XLogP34.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass499.0978084
Monoisotopic Mass499.0978084
Topological Polar Surface Area103 Ų
Heavy Atom Count34
Formal Charge0
Complexity679
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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