Y8H
Summary
| Name: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one |
| Formula: | C21 H24 Cl2 N6 O |
| Formal charge: | 0 |
| Formula weight: | 447.361 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]azepan-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]azepan-1-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCCC(C1)N(C)c1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C21H24Cl2N6O/c1-28(21-18-5-6-24-20(18)26-13-27-21)17-4-2-3-7-29(12-17)19(30)11-25-16-9-14(22)8-15(23)10-16/h5-6,8-10,13,17,25H,2-4,7,11-12H2,1H3,(H,24,26,27)/t17-/m1/s1 |
| InChIKey | InChI | 1.06 | OGVYBLOWEVEGIK-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN([C@@H]1CCCCN(C1)C(=O)CNc2cc(Cl)cc(Cl)c2)c3ncnc4[nH]ccc34 |
| SMILES | CACTVS | 3.385 | CN([CH]1CCCCN(C1)C(=O)CNc2cc(Cl)cc(Cl)c2)c3ncnc4[nH]ccc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(c1c2cc[nH]c2ncn1)[C@@H]3CCCCN(C3)C(=O)CNc4cc(cc(c4)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(c1c2cc[nH]c2ncn1)C3CCCCN(C3)C(=O)CNc4cc(cc(c4)Cl)Cl |
