7L8
Summary
| Name: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol |
| Formula: | C29 H31 F N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 514.594 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol |
| OpenEye OEToolkits | 2.0.7 | 4-[4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoranyl-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN1CCCC1COc1nc2c(F)c(ncc2c(n1)N1CC2CCC(N2)C1)c1cc(O)cc2ccccc21 |
| InChI | InChI | 1.03 | InChI=1S/C29H31FN6O2/c1-35-10-4-6-20(35)16-38-29-33-27-24(28(34-29)36-14-18-8-9-19(15-36)32-18)13-31-26(25(27)30)23-12-21(37)11-17-5-2-3-7-22(17)23/h2-3,5,7,11-13,18-20,32,37H,4,6,8-10,14-16H2,1H3/t18-,19+,20-/m0/s1 |
| InChIKey | InChI | 1.03 | DBIWGHBJXDMJBJ-ZCNNSNEGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCC[C@H]1COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c5cnc(c(F)c5n2)c6cc(O)cc7ccccc67 |
| SMILES | CACTVS | 3.385 | CN1CCC[CH]1COc2nc(N3C[CH]4CC[CH](C3)N4)c5cnc(c(F)c5n2)c6cc(O)cc7ccccc67 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1CCC[C@H]1COc2nc3c(cnc(c3F)c4cc(cc5c4cccc5)O)c(n2)N6C[C@H]7CC[C@@H](C6)N7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1CCCC1COc2nc3c(cnc(c3F)c4cc(cc5c4cccc5)O)c(n2)N6CC7CCC(C6)N7 |
