R5Y
Summary
| Name: | 4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine |
| Formula: | C24 H27 N7 |
| Formal charge: | 0 |
| Formula weight: | 413.518 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine |
| OpenEye OEToolkits | 2.0.7 | 4-(1-but-3-enylpyrazol-4-yl)-~{N}-(4-piperidin-4-ylphenyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2c(ccc(C1CCNCC1)c2)Nc5nc(c3cn(CC\C=C)nc3)c4ccnc4n5 |
| InChI | InChI | 1.03 | InChI=1S/C24H27N7/c1-2-3-14-31-16-19(15-27-31)22-21-10-13-26-23(21)30-24(29-22)28-20-6-4-17(5-7-20)18-8-11-25-12-9-18/h2,4-7,10,13,15-16,18,25H,1,3,8-9,11-12,14H2,(H2,26,28,29,30) |
| InChIKey | InChI | 1.03 | OZUDWDBQZJPKOG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C=CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C4CCNCC4)nc5[nH]ccc25 |
| SMILES | CACTVS | 3.385 | C=CCCn1cc(cn1)c2nc(Nc3ccc(cc3)C4CCNCC4)nc5[nH]ccc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=CCCn1cc(cn1)c2c3cc[nH]c3nc(n2)Nc4ccc(cc4)C5CCNCC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=CCCn1cc(cn1)c2c3cc[nH]c3nc(n2)Nc4ccc(cc4)C5CCNCC5 |
