A1JHE
Summary
| Name: | 1-[5-chloranyl-2-[methyl-[(3~{R})-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]-~{N}-[(5-methylpyrazin-2-yl)methyl]azetidine-3-carboxamide |
| Formula: | C20 H27 Cl N8 O |
| Formal charge: | 0 |
| Formula weight: | 430.934 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[5-chloranyl-2-[methyl-[(3~{R})-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]-~{N}-[(5-methylpyrazin-2-yl)methyl]azetidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H27ClN8O/c1-13-6-23-15(7-22-13)8-24-19(30)14-10-29(11-14)18-17(21)9-25-20(26-18)28(3)16-4-5-27(2)12-16/h6-7,9,14,16H,4-5,8,10-12H2,1-3H3,(H,24,30)/t16-/m1/s1 |
| InChIKey | InChI | 1.06 | FNTVDBCEGCVPPT-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CC[C@H](C1)N(C)c2ncc(Cl)c(n2)N3CC(C3)C(=O)NCc4cnc(C)cn4 |
| SMILES | CACTVS | 3.385 | CN1CC[CH](C1)N(C)c2ncc(Cl)c(n2)N3CC(C3)C(=O)NCc4cnc(C)cn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cnc(cn1)CNC(=O)C2CN(C2)c3c(cnc(n3)N(C)[C@@H]4CCN(C4)C)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(cn1)CNC(=O)C2CN(C2)c3c(cnc(n3)N(C)C4CCN(C4)C)Cl |
