R7P
Summary
| Name: | 2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl}amino)-9-methyl-5,7-dihydro-6H-pyrimido[5,4-d][1,3]benzodiazepin-6-one |
| Formula: | C25 H29 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 459.543 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl}amino)-9-methyl-5,7-dihydro-6H-pyrimido[5,4-d][1,3]benzodiazepin-6-one |
| OpenEye OEToolkits | 2.0.7 | 2-[[4-[(3~{R},5~{S})-3,5-dimethylpiperazin-1-yl]-2-methoxy-phenyl]amino]-9-methyl-5,7-dihydropyrimido[5,4-d][1,3]benzodiazepin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1cc(ccc1Nc4ncc3NC(=O)Nc2cc(C)ccc2c3n4)N5CC(C)NC(C)C5 |
| InChI | InChI | 1.03 | InChI=1S/C25H29N7O2/c1-14-5-7-18-20(9-14)29-25(33)30-21-11-26-24(31-23(18)21)28-19-8-6-17(10-22(19)34-4)32-12-15(2)27-16(3)13-32/h5-11,15-16,27H,12-13H2,1-4H3,(H,26,28,31)(H2,29,30,33)/t15-,16+ |
| InChIKey | InChI | 1.03 | YEUMCRKFUPOKOM-IYBDPMFKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccc1Nc2ncc3NC(=O)Nc4cc(C)ccc4c3n2)N5C[C@H](C)N[C@H](C)C5 |
| SMILES | CACTVS | 3.385 | COc1cc(ccc1Nc2ncc3NC(=O)Nc4cc(C)ccc4c3n2)N5C[CH](C)N[CH](C)C5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc-2c(c1)NC(=O)Nc3c2nc(nc3)Nc4ccc(cc4OC)N5C[C@H](N[C@H](C5)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc-2c(c1)NC(=O)Nc3c2nc(nc3)Nc4ccc(cc4OC)N5CC(NC(C5)C)C |
