Mutated egfr-in-1

C₂₅H₃₁N₇OCAS 1421372-66-8445.57 g/mol

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Ether Primary amine Secondary amine Tertiary amine

Properties

Molecular formula: C₂₅H₃₁N₇O
Molar mass: 445.57 g/mol
Exact mass: 445.2590 Da
logP: 3.97Crippen estimate
Polar surface area: 84.5 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 8

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

1421372-66-8

SMILES

CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)N)N(C)CCN(C)C)OC

InChIKey

HTNTZPBKKCORTP-UHFFFAOYSA-N

InChI

InChI=1S/C25H31N7O/c1-30(2)12-13-31(3)23-15-24(33-5)21(14-19(23)26)29-25-27-11-10-20(28-25)18-16-32(4)22-9-7-6-8-17(18)22/h6-11,14-16H,12-13,26H2,1-5H3,(H,27,28,29)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.93 (d, J = 5.0 Hz, 1H), 7.65 (dd, J = 7.9, 1.2 Hz, 1H), 7.58 (s, 1H), 7.40 (dd, J = 8.1, 1.0 Hz, 1H), 7.38 (d, J = 5.0 Hz, 1H), 7.19 (m, J = 8.1, 7.1, 1.2 Hz, 1H), 7.12 (m, J = 7.9, 7.1, 1.0 Hz, 1H), 6.04 (s, 1H), 5.92 (s, 1H), 3.80 (s, 3H), 3.65 (s, 3H), 3.60 (br s, 1H), 3.60 (br s, 2H), 3.37 (t, J = 7.0 Hz, 2H), 2.88 (s, 3H), 2.81 (t, J = 7.0 Hz, 2H), 2.22 (s, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 173.5, 170.7, 158.2, 139.9, 136.3, 130.9, 126.8, 124.0, 123.1, 122.0, 120.8, 119.8, 117.6, 115.6, 113.3, 111.1, 106.1, 99.9, 62.7, 56.0, 50.8, 42.3, 33.2, 32.9.

[M + H]+

[M + H]+ Calcd for C25H32N7O 446.2663

[M + Na]+

[M + Na]+ Calcd for C25H31N7NaO 468.2482

[M − H]−

[M − H]− Calcd for C25H30N7O 444.2517

Elemental analysis

Anal. Calcd for C25H31N7O: C, 67.39; H, 7.01; N, 22.01.