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Ulixertinib (hydrochloride)

CAT: 0607-C3921-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-C3921-10Size:10 mg
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Description
reversible ERK1/2 inhibitor
CAS Number
1956366-10-1
Product Name Alternative
4-[5-chloro-2-[(1-methylethyl)amino]-4-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide, monohydrochloride
Sequence
BVD-523,VRT-752271
Field of Research
MAPK Signaling ERK
Purity
0.9875
Form
A crystalline solid
Solubility
insoluble in H2O; ≥20.15 mg/mL in DMSO; ≥6.88 mg/mL in EtOH
Smiles
CC(C)NC1=CC(C2=CNC(C(N[C@H](CO)C3=CC(Cl)=CC=C3)=O)=C2)=C(Cl)C=N1.Cl
Molecular Formula
C21H22Cl2N4O2·HCl
Molecular Weight
469.8
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Ulixertinib hydrochloride
CAS Number1956366-10-1
PubChem CID71584481
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide;hydrochloride
Molecular FormulaC21H23Cl3N4O2
Molecular Weight469.8
Topological Polar Surface Area90
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity539
SMILES
CC(C)NC1=NC=C(C(=C1)C2=CNC(=C2)C(=O)N[C@H](CO)C3=CC(=CC=C3)Cl)Cl.Cl
InChI
InChI=1S/C21H22Cl2N4O2.ClH/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13;/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29);1H/t19-;/m1./s1
InChIKey
DKGYQCPFBWFTHM-FSRHSHDFSA-N
Chemical Structure
2D Structure
2D structure of Ulixertinib hydrochloride
CAS: 1956366-10-1
CID: 71584481
Formula: C21H23Cl3N4O2
MW: 469.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight469.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass468.088659
Monoisotopic Mass468.088659
Topological Polar Surface Area90 Ų
Heavy Atom Count30
Formal Charge0
Complexity539
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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