51W
Summary
| Name: | N-[3-({4-[(3-aminopropyl)amino]-5-iodopyrimidin-2-yl}amino)phenyl]pyrrolidine-1-carboxamide |
| Formula: | C18 H24 I N7 O |
| Formal charge: | 0 |
| Formula weight: | 481.334 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[3-({4-[(3-aminopropyl)amino]-5-iodopyrimidin-2-yl}amino)phenyl]pyrrolidine-1-carboxamide |
| OpenEye OEToolkits | 1.9.2 | N-[3-[[4-(3-azanylpropylamino)-5-iodanyl-pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(c1ncc(c(NCCCN)n1)I)c3cc(NC(N2CCCC2)=O)ccc3 |
| InChI | InChI | 1.03 | InChI=1S/C18H24IN7O/c19-15-12-22-17(25-16(15)21-8-4-7-20)23-13-5-3-6-14(11-13)24-18(27)26-9-1-2-10-26/h3,5-6,11-12H,1-2,4,7-10,20H2,(H,24,27)(H2,21,22,23,25) |
| InChIKey | InChI | 1.03 | ZYLHCSSOEGIFAO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I |
| SMILES | CACTVS | 3.385 | NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)NC(=O)N2CCCC2)Nc3ncc(c(n3)NCCCN)I |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)NC(=O)N2CCCC2)Nc3ncc(c(n3)NCCCN)I |
