A1BYD
Summary
| Name: | Oritinib, bound form |
| Formula: | C31 H39 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 541.687 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-({(4M)-4-[(5R)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]pyrimidin-2-yl}amino)phenyl]propanamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[2-[2-(dimethylamino)ethyl-methyl-amino]-4-methoxy-5-[[4-(6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]amino]phenyl]propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CN(C)CCN(C)c1cc(OC)c(cc1NC(=O)CC)Nc1nccc(n1)c1c2ccccc2n2CCCCc12 |
| InChI | InChI | 1.06 | InChI=1S/C31H39N7O2/c1-6-29(39)33-23-19-24(28(40-5)20-27(23)37(4)18-17-36(2)3)35-31-32-15-14-22(34-31)30-21-11-7-8-12-25(21)38-16-10-9-13-26(30)38/h7-8,11-12,14-15,19-20H,6,9-10,13,16-18H2,1-5H3,(H,33,39)(H,32,34,35) |
| InChIKey | InChI | 1.06 | MEDBOUCOFFVBAU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1cc(Nc2nccc(n2)c3c4CCCCn4c5ccccc35)c(OC)cc1N(C)CCN(C)C |
| SMILES | CACTVS | 3.385 | CCC(=O)Nc1cc(Nc2nccc(n2)c3c4CCCCn4c5ccccc35)c(OC)cc1N(C)CCN(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2nccc(n2)c3c4ccccc4n5c3CCCC5 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2nccc(n2)c3c4ccccc4n5c3CCCC5 |
