B4U
Summary
Name: | 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one |
Formula: | C23 H31 F N8 O |
Formal charge: | 0 |
Formula weight: | 454.544 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C23H31FN8O/c1-15(24)13-31-11-6-18-19(21(31)33)20(29-23(2)7-8-23)28-22(27-18)26-16-12-25-32(14-16)17-4-9-30(3)10-5-17/h6,11-12,14-15,17H,4-5,7-10,13H2,1-3H3,(H2,26,27,28,29)/t15-/m0/s1 |
InChIKey | InChI | 1.06 | AQXBTRKLRVCCRH-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](F)CN1C=Cc2nc(Nc3cnn(c3)C4CCN(C)CC4)nc(NC5(C)CC5)c2C1=O |
SMILES | CACTVS | 3.385 | C[CH](F)CN1C=Cc2nc(Nc3cnn(c3)C4CCN(C)CC4)nc(NC5(C)CC5)c2C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](CN1C=Cc2c(c(nc(n2)Nc3cnn(c3)C4CCN(CC4)C)NC5(CC5)C)C1=O)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(CN1C=Cc2c(c(nc(n2)Nc3cnn(c3)C4CCN(CC4)C)NC5(CC5)C)C1=O)F |