2-((5-Chloro-2-((2-methoxy-4-morpholin-4-ylphenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide

C₂₃H₂₅ClN₆O₃CAS 761437-28-9468.94 g/mol

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Amide Aryl halide Ether Secondary amine Tertiary amine

Properties

Molecular formula: C₂₃H₂₅ClN₆O₃
Molar mass: 468.94 g/mol
Exact mass: 468.1677 Da
logP: 3.82Crippen estimate
Polar surface area: 100.6 Å²
H-bond donors / acceptors: 3 / 8
Rotatable bonds: 7

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

761437-28-9

SMILES

CNC(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCOCC4)OC

InChIKey

UYJNQQDJUOUFQJ-UHFFFAOYSA-N

InChI

InChI=1S/C23H25ClN6O3/c1-25-22(31)16-5-3-4-6-18(16)27-21-17(24)14-26-23(29-21)28-19-8-7-15(13-20(19)32-2)30-9-11-33-12-10-30/h3-8,13-14H,9-12H2,1-2H3,(H,25,31)(H2,26,27,28,29)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.71 (s, 1H), 7.92 (dd, J = 7.7, 1.6 Hz, 1H), 7.48 (td, J = 7.7, 1.6 Hz, 1H), 7.16 (dd, J = 7.7, 1.6 Hz, 1H), 7.11 (td, J = 7.7, 1.6 Hz, 1H), 6.79 (d, J = 7.7 Hz, 1H), 6.21 (dd, J = 7.7, 1.6 Hz, 1H), 6.17 (d, J = 1.6 Hz, 1H), 5.90 (br q, J = 5.0 Hz, 1H), 3.90 (t, J = 7.0 Hz, 4H), 3.80 (s, 3H), 3.60 (br s, 1H), 3.60 (br s, 1H), 3.30 (t, J = 7.0 Hz, 4H), 2.85 (d, J = 5.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.5, 171.8, 166.8, 158.7, 149.9, 144.3, 141.8, 132.6, 128.0, 122.7, 121.0, 119.5, 117.8, 116.8, 110.1, 105.8, 99.1, 67.2, 56.0, 50.4, 26.0.

[M + H]+

[M + H]+ Calcd for C23H26ClN6O3 469.1749

[M + Na]+

[M + Na]+ Calcd for C23H25ClN6NaO3 491.1569

[M − H]−

[M − H]− Calcd for C23H24ClN6O3 467.1604

Elemental analysis

Anal. Calcd for C23H25ClN6O3: C, 58.91; H, 5.37; N, 17.92.