0XZ
Summary
| Name: | 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide |
| Formula: | C21 H25 Cl N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 428.915 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 4-azanyl-N-[(1S)-1-(4-chlorophenyl)-3-oxidanyl-propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)C(NC(=O)C4(N)CCN(c2ncnc3c2ccn3)CC4)CCO |
| InChI | InChI | 1.03 | InChI=1S/C21H25ClN6O2/c22-15-3-1-14(2-4-15)17(6-12-29)27-20(30)21(23)7-10-28(11-8-21)19-16-5-9-24-18(16)25-13-26-19/h1-5,9,13,17,29H,6-8,10-12,23H2,(H,27,30)(H,24,25,26)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | JDUBGYFRJFOXQC-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)N[C@@H](CCO)c4ccc(Cl)cc4 |
| SMILES | CACTVS | 3.370 | NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)N[CH](CCO)c4ccc(Cl)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1[C@H](CCO)NC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)N)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(CCO)NC(=O)C2(CCN(CC2)c3c4cc[nH]c4ncn3)N)Cl |