IXH
Summary
| Name: | 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide |
| Formula: | C29 H31 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 509.602 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide |
| OpenEye OEToolkits | 1.5.0 | 8-(2,3-dihydro-1H-inden-5-yl)-2-[[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]amino]-5-oxo-pyrido[6,5-d]pyrimidine-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)C4=CN(c1cc2c(cc1)CCC2)c3nc(ncc3C4=O)Nc5ccc(cc5)N6CC(NC(C6)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1CN(C[C@@H](C)N1)c2ccc(Nc3ncc4C(=O)C(=CN(c5ccc6CCCc6c5)c4n3)C(N)=O)cc2 |
| SMILES | CACTVS | 3.341 | C[CH]1CN(C[CH](C)N1)c2ccc(Nc3ncc4C(=O)C(=CN(c5ccc6CCCc6c5)c4n3)C(N)=O)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1CN(C[C@H](N1)C)c2ccc(cc2)Nc3ncc4c(n3)N(C=C(C4=O)C(=O)N)c5ccc6c(c5)CCC6 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CN(CC(N1)C)c2ccc(cc2)Nc3ncc4c(n3)N(C=C(C4=O)C(=O)N)c5ccc6c(c5)CCC6 |
| InChI | InChI | 1.03 | InChI=1S/C29H31N7O2/c1-17-14-35(15-18(2)32-17)22-10-7-21(8-11-22)33-29-31-13-24-26(37)25(27(30)38)16-36(28(24)34-29)23-9-6-19-4-3-5-20(19)12-23/h6-13,16-18,32H,3-5,14-15H2,1-2H3,(H2,30,38)(H,31,33,34)/t17-,18+ |
| InChIKey | InChI | 1.03 | AHBSXTVFKVCNCE-HDICACEKSA-N |
