A1CTU
Summary
| Name: | (3R)-3-(6-{[(3R,4R)-1-{5-chloro-4-[(1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-2-yl}-3-methylpiperidin-4-yl]amino}-1-methyl-1H-indazol-3-yl)piperidine-2,6-dione |
| Formula: | C32 H34 Cl N9 O3 |
| Formal charge: | 0 |
| Formula weight: | 628.124 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3R)-3-(6-{[(3R,4R)-1-{5-chloro-4-[(1-methyl-2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyrimidin-2-yl}-3-methylpiperidin-4-yl]amino}-1-methyl-1H-indazol-3-yl)piperidine-2,6-dione |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R})-3-[6-[[(3~{R},4~{R})-1-[5-chloranyl-4-[(1-methyl-2-oxidanylidene-3~{H}-indol-5-yl)amino]pyrimidin-2-yl]-3-methyl-piperidin-4-yl]amino]-1-methyl-indazol-3-yl]piperidine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1Cc2cc(ccc2N1C)Nc1nc(ncc1Cl)N1CCC(Nc2ccc3c(c2)n(C)nc3C2CCC(=O)NC2=O)C(C)C1 |
| InChI | InChI | 1.06 | InChI=1S/C32H34ClN9O3/c1-17-16-42(32-34-15-23(33)30(38-32)36-19-5-8-25-18(12-19)13-28(44)40(25)2)11-10-24(17)35-20-4-6-21-26(14-20)41(3)39-29(21)22-7-9-27(43)37-31(22)45/h4-6,8,12,14-15,17,22,24,35H,7,9-11,13,16H2,1-3H3,(H,34,36,38)(H,37,43,45)/t17-,22-,24-/m1/s1 |
| InChIKey | InChI | 1.06 | JALIPZPFONOAJA-CUHUQNRHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CN(CC[C@H]1Nc2ccc3c(c2)n(C)nc3[C@H]4CCC(=O)NC4=O)c5ncc(Cl)c(Nc6ccc7N(C)C(=O)Cc7c6)n5 |
| SMILES | CACTVS | 3.385 | C[CH]1CN(CC[CH]1Nc2ccc3c(c2)n(C)nc3[CH]4CCC(=O)NC4=O)c5ncc(Cl)c(Nc6ccc7N(C)C(=O)Cc7c6)n5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@H]1CN(CC[C@H]1Nc2ccc3c(c2)n(nc3[C@H]4CCC(=O)NC4=O)C)c5ncc(c(n5)Nc6ccc7c(c6)CC(=O)N7C)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1CN(CCC1Nc2ccc3c(c2)n(nc3C4CCC(=O)NC4=O)C)c5ncc(c(n5)Nc6ccc7c(c6)CC(=O)N7C)Cl |
