6-Amino-N-[3-[4-(4-morpholinyl)pyrido[3',2':4,5]furo[3,2-D]pyrimidin-2-yl]phenyl]-3-pyridinecarboxamide

C₂₅H₂₁N₇O₃CAS 371942-69-7467.49 g/mol

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Amide Ether Primary amine Tertiary amine

Properties

Molecular formula: C₂₅H₂₁N₇O₃
Molar mass: 467.49 g/mol
Exact mass: 467.1706 Da
logP: 3.50Crippen estimate
Polar surface area: 132.3 Å²
H-bond donors / acceptors: 2 / 9
Rotatable bonds: 4

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

371942-69-7

SMILES

C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)NC(=O)C6=CN=C(C=C6)N

InChIKey

YBPIBGNBHHGLEB-UHFFFAOYSA-N

InChI

InChI=1S/C25H21N7O3/c26-19-7-6-16(14-28-19)24(33)29-17-4-1-3-15(13-17)22-30-20-18-5-2-8-27-25(18)35-21(20)23(31-22)32-9-11-34-12-10-32/h1-8,13-14H,9-12H2,(H2,26,28)(H,29,33)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.98 (d, J = 1.8 Hz, 1H), 8.67 (dd, J = 4.9, 1.8 Hz, 1H), 8.04 (dd, J = 7.7, 1.8 Hz, 1H), 8.00 (dd, J = 7.7, 1.8 Hz, 1H), 7.85 (t, J = 1.6 Hz, 1H), 7.58 (m, J = 7.7, 1.6 Hz, 1H), 7.49 (m, J = 7.7 Hz, 1H), 7.45 (m, J = 7.7, 1.6 Hz, 1H), 7.40 (br s, 1H), 7.26 (dd, J = 7.7, 4.9 Hz, 1H), 6.64 (d, J = 7.7 Hz, 1H), 3.90 (t, J = 7.0 Hz, 4H), 3.60 (br s, 2H), 3.30 (t, J = 7.0 Hz, 4H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 171.5, 170.8, 167.4, 166.8, 155.6, 149.5, 149.5, 149.2, 141.6, 138.6, 135.6, 135.2, 129.1, 122.9, 120.9, 119.3, 119.2, 119.0, 118.8, 110.5, 107.4, 67.2, 50.4.

[M + H]+

[M + H]+ Calcd for C25H22N7O3 468.1779

[M + Na]+

[M + Na]+ Calcd for C25H21N7NaO3 490.1598

[M − H]−

[M − H]− Calcd for C25H20N7O3 466.1633

Elemental analysis

Anal. Calcd for C25H21N7O3: C, 64.23; H, 4.53; N, 20.97.