GJD
Summary
| Name: | 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide |
| Formula: | C12 H18 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 278.31 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-amino-2-[(3S)-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide |
| OpenEye OEToolkits | 2.0.6 | 4-azanyl-2-[(3~{S})-3-(propanoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(nc(N)c(C(=O)N)cn1)N2CC(NC(CC)=O)CC2 |
| InChI | InChI | 1.03 | InChI=1S/C12H18N6O2/c1-2-9(19)16-7-3-4-18(6-7)12-15-5-8(11(14)20)10(13)17-12/h5,7H,2-4,6H2,1H3,(H2,14,20)(H,16,19)(H2,13,15,17)/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | RFNYKYSEMVFRHS-ZETCQYMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N[C@H]1CCN(C1)c2ncc(C(N)=O)c(N)n2 |
| SMILES | CACTVS | 3.385 | CCC(=O)N[CH]1CCN(C1)c2ncc(C(N)=O)c(N)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCC(=O)N[C@H]1CCN(C1)c2ncc(c(n2)N)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCC(=O)NC1CCN(C1)c2ncc(c(n2)N)C(=O)N |
