1FV
Summary
| Name: | N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide |
| Synonyms: | MRT67307 |
| Formula: | C26 H36 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 464.603 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{3-[(5-cyclopropyl-2-{[3-(morpholin-4-ylmethyl)phenyl]amino}pyrimidin-4-yl)amino]propyl}cyclobutanecarboxamide |
| OpenEye OEToolkits | 1.7.6 | N-[3-[[5-cyclopropyl-2-[[3-(morpholin-4-ylmethyl)phenyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCNc1nc(ncc1C2CC2)Nc3cc(ccc3)CN4CCOCC4)C5CCC5 |
| InChI | InChI | 1.03 | InChI=1S/C26H36N6O2/c33-25(21-5-2-6-21)28-11-3-10-27-24-23(20-8-9-20)17-29-26(31-24)30-22-7-1-4-19(16-22)18-32-12-14-34-15-13-32/h1,4,7,16-17,20-21H,2-3,5-6,8-15,18H2,(H,28,33)(H2,27,29,30,31) |
| InChIKey | InChI | 1.03 | UKBGBACORPRCGG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C4CC4)C5CCC5 |
| SMILES | CACTVS | 3.370 | O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C4CC4)C5CCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Nc2ncc(c(n2)NCCCNC(=O)C3CCC3)C4CC4)CN5CCOCC5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)Nc2ncc(c(n2)NCCCNC(=O)C3CCC3)C4CC4)CN5CCOCC5 |
