N1J
Summary
| Name: | N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine |
| Formula: | C25 H31 F N8 |
| Formal charge: | 0 |
| Formula weight: | 462.566 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoro-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[5-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)pyridin-2-yl]-5-fluoranyl-4-[(4~{R})-4-methyl-5,6,7,8-tetrahydro-4~{H}-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C6C1(CN(C1)c5ccc(Nc4ncc(F)c(c3c2n(CCCCC2C)nc3)n4)nc5)CN6CC |
| InChI | InChI | 1.03 | InChI=1S/C25H31FN8/c1-3-32-13-25(14-32)15-33(16-25)18-7-8-21(27-10-18)30-24-28-12-20(26)22(31-24)19-11-29-34-9-5-4-6-17(2)23(19)34/h7-8,10-12,17H,3-6,9,13-16H2,1-2H3,(H,27,28,30,31)/t17-/m1/s1 |
| InChIKey | InChI | 1.03 | KMRYRPPWJDYHAL-QGZVFWFLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN1CC2(C1)CN(C2)c3ccc(Nc4ncc(F)c(n4)c5cnn6CCCC[C@@H](C)c56)nc3 |
| SMILES | CACTVS | 3.385 | CCN1CC2(C1)CN(C2)c3ccc(Nc4ncc(F)c(n4)c5cnn6CCCC[CH](C)c56)nc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN1CC2(C1)CN(C2)c3ccc(nc3)Nc4ncc(c(n4)c5cnn6c5[C@@H](CCCC6)C)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN1CC2(C1)CN(C2)c3ccc(nc3)Nc4ncc(c(n4)c5cnn6c5C(CCCC6)C)F |
