ZB9
Summary
| Name: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one |
| Formula: | C20 H22 Cl2 N6 O |
| Formal charge: | 0 |
| Formula weight: | 433.334 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 2-[[3,5-bis(chloranyl)phenyl]amino]-1-[(3~{R})-3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCC(C1)N(C)c1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C20H22Cl2N6O/c1-27(20-17-4-5-23-19(17)25-12-26-20)16-3-2-6-28(11-16)18(29)10-24-15-8-13(21)7-14(22)9-15/h4-5,7-9,12,16,24H,2-3,6,10-11H2,1H3,(H,23,25,26)/t16-/m1/s1 |
| InChIKey | InChI | 1.06 | RXWBGONJVWQVFN-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN([C@@H]1CCCN(C1)C(=O)CNc2cc(Cl)cc(Cl)c2)c3ncnc4[nH]ccc34 |
| SMILES | CACTVS | 3.385 | CN([CH]1CCCN(C1)C(=O)CNc2cc(Cl)cc(Cl)c2)c3ncnc4[nH]ccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(c1c2cc[nH]c2ncn1)[C@@H]3CCCN(C3)C(=O)CNc4cc(cc(c4)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(c1c2cc[nH]c2ncn1)C3CCCN(C3)C(=O)CNc4cc(cc(c4)Cl)Cl |
