79C
Summary
| Name: | 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide |
| Formula: | C27 H35 F2 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 543.609 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide |
| OpenEye OEToolkits | 2.0.6 | 4-[[9-cyclopentyl-7,7-bis(fluoranyl)-5-methyl-6-oxidanylidene-8~{H}-pyrimido[4,5-b][1,4]diazepin-2-yl]amino]-3-methoxy-~{N}-(1-methylpiperidin-4-yl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2c(C(=O)NC1CCN(CC1)C)ccc(c2OC)Nc3ncc4c(n3)N(CC(C(N4C)=O)(F)F)C5CCCC5 |
| InChI | InChI | 1.03 | InChI=1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33) |
| InChIKey | InChI | 1.03 | DJNZZLZKAXGMMC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(ccc1Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5 |
| SMILES | CACTVS | 3.385 | COc1cc(ccc1Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(CC(C(=O)N4C)(F)F)C5CCCC5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1CCC(CC1)NC(=O)c2ccc(c(c2)OC)Nc3ncc4c(n3)N(CC(C(=O)N4C)(F)F)C5CCCC5 |
