Ulixertinib
Properties
- Molecular formula
- C21H22Cl2N4O2
- Molar mass
- 433.33 g/mol
- Exact mass
- 432.1120 Da
- logP
- 4.67Crippen estimate
- Polar surface area
- 90.0 Ų
- H-bond donors / acceptors
- 4 / 4
- Rotatable bonds
- 7
- Stereocentres
- Sin SMILES atom order
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
869886-67-9SMILES
CC(C)NC1=NC=C(C(=C1)C2=CNC(=C2)C(=O)N[C@H](CO)C3=CC(=CC=C3)Cl)ClInChIKey
KSERXGMCDHOLSS-LJQANCHMSA-NInChI
InChI=1S/C21H22Cl2N4O2/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)/t19-/m1/s1Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.63 (s, 1H), 8.10 (br s, 1H), 7.39 (m, J = 1.6 Hz, 1H), 7.39 (m, J = 7.7, 1.6 Hz, 1H), 7.34 (m, J = 7.7 Hz, 1H), 7.27 (m, J = 7.7, 1.6 Hz, 1H), 7.22 (m, J = 1.4 Hz, 1H), 7.21 (m, J = 1.4 Hz, 1H), 6.84 (s, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.48 (td, J = 7.0, 5.0 Hz, 1H), 4.25 (d, J = 7.0 Hz, 2H), 3.60 (sept, J = 7.0 Hz, 1H), 3.60 (br s, 1H), 2.00 (br s, 1H), 1.22 (d, J = 7.0 Hz, 6H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 169.3, 166.8, 151.3, 149.9, 144.2, 134.8, 129.4, 127.2, 126.8, 125.0, 123.7, 121.3, 117.8, 117.2, 107.6, 105.9, 73.9, 60.3, 44.2, 26.4.[M + H]+
[M + H]+ Calcd for C21H23Cl2N4O2 433.1193[M + Na]+
[M + Na]+ Calcd for C21H22Cl2N4NaO2 455.1012[M − H]−
[M − H]− Calcd for C21H21Cl2N4O2 431.1047Elemental analysis
Anal. Calcd for C21H22Cl2N4O2: C, 58.21; H, 5.12; N, 12.93.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 name
- Vrt752271