79D
Summary
| Name: | 4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide |
| Formula: | C30 H37 N9 O2 |
| Formal charge: | 0 |
| Formula weight: | 555.674 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{[(6R)-7-cyano-5-cyclopentyl-6-ethyl-5,6-dihydroimidazo[1,5-f]pteridin-3-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide |
| OpenEye OEToolkits | 2.0.6 | 4-[[(6~{R})-7-cyano-5-cyclopentyl-6-ethyl-6~{H}-imidazo[1,5-f]pteridin-3-yl]amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(CCCC1)N5C(CC)c6n(c4c5nc(Nc2ccc(cc2OC)C(NC3CCN(C)CC3)=O)nc4)cnc6C#N |
| InChI | InChI | 1.03 | InChI=1S/C30H37N9O2/c1-4-24-27-23(16-31)33-18-38(27)25-17-32-30(36-28(25)39(24)21-7-5-6-8-21)35-22-10-9-19(15-26(22)41-3)29(40)34-20-11-13-37(2)14-12-20/h9-10,15,17-18,20-21,24H,4-8,11-14H2,1-3H3,(H,34,40)(H,32,35,36)/t24-/m1/s1 |
| InChIKey | InChI | 1.03 | UJEXFMKGBVBXPF-XMMPIXPASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3n6cnc(C#N)c16 |
| SMILES | CACTVS | 3.385 | CC[CH]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3n6cnc(C#N)c16 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC[C@@H]1c2c(ncn2-c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C)C#N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC1c2c(ncn2-c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6CCN(CC6)C)C#N |
