9ZP
Summary
| Name: | 4-[[(4R)-5-cyclopentyl-4-ethyl-3a,4-dihydro-3H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-cyclopropyl-3-methoxy-benzamide |
| Formula: | C25 H32 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 476.574 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(3aS,4R)-5-cyclopentyl-4-ethyl-3,3a,4,5-tetrahydro[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino}-N-cyclopropyl-3-methoxybenzamide |
| OpenEye OEToolkits | 1.9.2 | 4-[[(4R)-5-cyclopentyl-4-ethyl-3a,4-dihydro-3H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-cyclopropyl-3-methoxy-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1CC1)c2ccc(c(OC)c2)Nc5nc4N(C(C3N(C=NN3)c4cn5)CC)C6CCCC6 |
| InChI | InChI | 1.03 | InChI=1S/C25H32N8O2/c1-3-19-23-31-27-14-32(23)20-13-26-25(30-22(20)33(19)17-6-4-5-7-17)29-18-11-8-15(12-21(18)35-2)24(34)28-16-9-10-16/h8,11-14,16-17,19,23,31H,3-7,9-10H2,1-2H3,(H,28,34)(H,26,29,30)/t19-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | BNAAGNVFCJFJIF-AUSIDOKSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H]1[C@@H]2NN=CN2c3cnc(Nc4ccc(cc4OC)C(=O)NC5CC5)nc3N1C6CCCC6 |
| SMILES | CACTVS | 3.385 | CC[CH]1[CH]2NN=CN2c3cnc(Nc4ccc(cc4OC)C(=O)NC5CC5)nc3N1C6CCCC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC[C@@H]1C2NN=CN2c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CC6 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCC1C2NN=CN2c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CC6 |
