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Molecule
1-[8-(2-Chlorophenyl)-9-(4-Chlorophenyl)-9H-Purin-6-Yl]-4-(Ethylamino)-4-Piperidinecarboxamide
CAS: 686344-29-6 · C25H25Cl2N7O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 686344-29-6
- Molecular Formula
- C25H25Cl2N7O
- Molecular Mass
- 510.43 g/mol
Identifiers
CAS Registry Number
686344-29-6
SMILES
CCNC1(C(=N)O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChI Key
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)
Names and Synonyms
- 1-[8-(2-Chlorophenyl)-9-(4-Chlorophenyl)-9H-Purin-6-Yl]-4-(Ethylamino)-4-Piperidinecarboxamide Systematic Name
- 4-Piperidinecarboxamide, 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)- Synonym
- 1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide Synonym
- 1-[9-(4-Chlorophenyl)-8-(2-chlorophenyl)-9H-purin-6-yl]-4-ethylaminopiperidine-4-carboxamide Synonym
- Otenabant Synonym
- 1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide Synonym
- CP 945,598 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 510.43 g/mol | CAS Common Chemistry |
| 510.4290000000002 g/mol | RDKit | |
| 510.429 g/mol | RDKit | |
| 510.423 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C1(NCC)CCN(C=2N=CN=C3C2N=C(C=4C=CC=CC4Cl)N3C5=CC=C(Cl)C=C5)CC1 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=UNAZAADNBYXMIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]-4-(ethylamino)-4-piperidinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 102.95000000000002 Ų | RDKit |
| 102.95 Ų | RDKit | |
| LogP | 5.273070000000004 | RDKit |
| 5.2731 | RDKit | |
| Molar Refractivity | 140.32619999999986 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.28 | RDKit |
| Exact Mass | 509.14976378 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 510.43 g/mol. Edit any field — others recompute live.
