A1H41
Summary
| Name: | 4-(5-cyclopropyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-~{N}-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2~{H}-pyridine-1-carboxamide |
| Formula: | C28 H27 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 465.546 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-(5-cyclopropyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-~{N}-[3-(3-methoxyphenyl)phenyl]-3,6-dihydro-2~{H}-pyridine-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H27N5O2/c1-35-23-7-3-5-21(15-23)20-4-2-6-22(14-20)32-28(34)33-12-10-19(11-13-33)26-25-24(18-8-9-18)16-29-27(25)31-17-30-26/h2-7,10,14-18H,8-9,11-13H2,1H3,(H,32,34)(H,29,30,31) |
| InChIKey | InChI | 1.06 | ZEVYGJZIWQEHME-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(c1)c2cccc(NC(=O)N3CCC(=CC3)c4ncnc5[nH]cc(C6CC6)c45)c2 |
| SMILES | CACTVS | 3.385 | COc1cccc(c1)c2cccc(NC(=O)N3CCC(=CC3)c4ncnc5[nH]cc(C6CC6)c45)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cccc(c1)c2cccc(c2)NC(=O)N3CCC(=CC3)c4c5c(c[nH]c5ncn4)C6CC6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cccc(c1)c2cccc(c2)NC(=O)N3CCC(=CC3)c4c5c(c[nH]c5ncn4)C6CC6 |
