Rabusertib

C18H22BrN5O3CAS 911222-45-2436.31 g/mol

Open in Covalent MOL file
BrNHONHNNONHO
Aryl halideEtherSecondary amineUrea

Properties

Molecular formula
C18H22BrN5O3
Molar mass
436.31 g/mol
Exact mass
435.0906 Da
logP
2.87Crippen estimate
Polar surface area
97.4 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
5
Stereocentres
Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
911222-45-2
SMILES
CC1=CC(=C(C=C1Br)NC(=O)NC2=NC=C(N=C2)C)OC[C@@H]3CNCCO3
InChIKey
SYYBDNPGDKKJDU-ZDUSSCGKSA-N
InChI
InChI=1S/C18H22BrN5O3/c1-11-5-16(27-10-13-8-20-3-4-26-13)15(6-14(11)19)23-18(25)24-17-9-21-12(2)7-22-17/h5-7,9,13,20H,3-4,8,10H2,1-2H3,(H2,22,23,24,25)/t13-/m0/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.60 (s, 1H), 8.34 (s, 1H), 7.46 (s, 1H), 6.55 (s, 1H), 5.00 (br s, 1H), 5.00 (br s, 1H), 4.33 (d, J = 7.0 Hz, 2H), 4.22 (quint, J = 7.0 Hz, 1H), 3.72 (t, J = 7.0 Hz, 2H), 2.94 (d, J = 7.0 Hz, 2H), 2.94 (t, J = 7.0 Hz, 2H), 2.55 (s, 3H), 2.35 (s, 3H), 1.20 (br s, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 158.6, 152.0, 150.6, 150.1, 146.1, 137.7, 137.0, 124.6, 123.0, 117.1, 116.2, 79.5, 75.1, 67.5, 53.2, 47.2, 23.2, 19.8.
[M + H]+
[M + H]+ Calcd for C18H23BrN5O3 436.0979
[M + Na]+
[M + Na]+ Calcd for C18H22BrN5NaO3 458.0798
[M − H]−
[M − H]− Calcd for C18H21BrN5O3 434.0833
Elemental analysis
Anal. Calcd for C18H22BrN5O3: C, 49.55; H, 5.08; N, 16.05.

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Names and synonyms

1 name
  • Ly2603618 ic-83

Work with Rabusertib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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