1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide

C₂₅H₂₅Cl₂N₇OCAS 686344-29-6510.42 g/mol

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Amide Aryl halide Secondary amine Tertiary amine

Properties

Molecular formula: C₂₅H₂₅Cl₂N₇O
Molar mass: 510.42 g/mol
Exact mass: 509.1498 Da
logP: 4.22Crippen estimate
Polar surface area: 102.0 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 6

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

686344-29-6

SMILES

CCNC1(CCN(CC1)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl)C(=O)N

InChIKey

UNAZAADNBYXMIV-UHFFFAOYSA-N

InChI

InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 9.08 (s, 1H), 7.71 (dd, J = 7.7, 1.6 Hz, 1H), 7.59 (dd, J = 7.7, 1.6 Hz, 1H), 7.47 (m, J = 7.7, 1.6 Hz, 1H), 7.44 (m, J = 7.7 Hz, 2H), 7.44 (m, J = 7.7, 1.6 Hz, 1H), 7.39 (m, J = 7.7 Hz, 2H), 5.80 (br s, 2H), 3.15 (t, J = 7.0 Hz, 4H), 2.62 (q, J = 7.0 Hz, 2H), 2.19 (t, J = 7.0 Hz, 4H), 1.20 (br s, 1H), 1.10 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 173.6, 172.5, 157.5, 152.4, 141.6, 138.7, 134.9, 133.7, 132.0, 131.8, 129.7, 129.1, 128.4, 128.3, 126.9, 121.5, 74.0, 48.5, 40.1, 34.4, 16.2.

[M + H]+

[M + H]+ Calcd for C25H26Cl2N7O 510.1570

[M + Na]+

[M + Na]+ Calcd for C25H25Cl2N7NaO 532.1390

[M − H]−

[M − H]− Calcd for C25H24Cl2N7O 508.1425

Elemental analysis

Anal. Calcd for C25H25Cl2N7O: C, 58.83; H, 4.94; N, 19.21.

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Names and synonyms

6 names

4-Piperidinecarboxamide, 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-
1-[9-(4-Chlorophenyl)-8-(2-chlorophenyl)-9H-purin-6-yl]-4-ethylaminopiperidine-4-carboxamide
Otenabant
1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide
CP 945,598
1-(9-(4-Chlorophenyl)-8-(2-chlorophenyl)-9H-purin-6-yl)-4-ethylaminopiperidine-4-carboxylic acid amide

Work with 1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide

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Elsewhere

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