3-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[5,6-E]pyrimidin-7-yl]-N-methylbenzamide

C₂₅H₃₀N₆O₃CAS 1009298-59-2462.55 g/mol

Open in Covalent MOL file

Amide Ether Tertiary amine

Properties

Molecular formula: C₂₅H₃₀N₆O₃
Molar mass: 462.55 g/mol
Exact mass: 462.2379 Da
logP: 2.50Crippen estimate
Polar surface area: 92.7 Å²
H-bond donors / acceptors: 1 / 8
Rotatable bonds: 4
Stereocentres: S, Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H360 May damage fertility or the unborn child100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P280, P301+P316, P318, P319, P321, P330, P405, P501

Identifiers

CAS number

1009298-59-2

SMILES

C[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=CC=C4)C(=O)NC)N5CCOC[C@@H]5C

InChIKey

JUSFANSTBFGBAF-IRXDYDNUSA-N

InChI

InChI=1S/C25H30N6O3/c1-16-14-33-11-9-30(16)23-20-7-8-21(18-5-4-6-19(13-18)24(32)26-3)27-22(20)28-25(29-23)31-10-12-34-15-17(31)2/h4-8,13,16-17H,9-12,14-15H2,1-3H3,(H,26,32)/t16-,17-/m0/s1

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.34 (t, J = 1.6 Hz, 1H), 8.30 (d, J = 7.7 Hz, 1H), 8.07 (dt, J = 7.7, 1.6 Hz, 1H), 7.90 (dt, J = 7.7, 1.6 Hz, 1H), 7.81 (d, J = 7.7 Hz, 1H), 7.66 (t, J = 7.7 Hz, 1H), 5.90 (br q, J = 5.0 Hz, 1H), 3.90 (d, J = 7.0 Hz, 2H), 3.90 (t, J = 7.0 Hz, 2H), 3.90 (t, J = 7.0 Hz, 2H), 3.90 (d, J = 7.0 Hz, 2H), 3.30 (sext, J = 7.0 Hz, 1H), 3.30 (t, J = 7.0 Hz, 2H), 3.30 (t, J = 7.0 Hz, 2H), 3.30 (sext, J = 7.0 Hz, 1H), 2.85 (d, J = 5.0 Hz, 3H), 1.22 (d, J = 7.0 Hz, 3H), 1.22 (d, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 181.7, 180.1, 169.7, 166.8, 163.0, 141.5, 136.5, 133.9, 130.7, 129.0, 126.2, 126.1, 120.4, 99.5, 75.2, 75.2, 67.2, 67.2, 56.4, 56.4, 49.4, 49.4, 26.0, 18.3, 18.3.

[M + H]+

[M + H]+ Calcd for C25H31N6O3 463.2452

[M + Na]+

[M + Na]+ Calcd for C25H30N6NaO3 485.2272

[M − H]−

[M − H]− Calcd for C25H29N6O3 461.2307

Elemental analysis

Anal. Calcd for C25H30N6O3: C, 64.92; H, 6.54; N, 18.17.