A1IJ5
Summary
| Name: | 3-[(1S)-1-[4-azanyl-3-(5-oxidanylpyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]isochromen-1-one |
| Formula: | C33 H32 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 588.659 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[(1~{S})-1-[4-azanyl-3-(5-oxidanylpyridin-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]isochromen-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H32N8O3/c1-20(41-32-28(31(34)36-19-37-32)29(38-41)23-15-24(42)17-35-16-23)30-27(25-8-3-4-9-26(25)33(43)44-30)22-7-5-6-21(14-22)18-40-12-10-39(2)11-13-40/h3-9,14-17,19-20,42H,10-13,18H2,1-2H3,(H2,34,36,37)/t20-/m0/s1 |
| InChIKey | InChI | 1.06 | JSUNXOYZTNBLOP-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](n1nc(c2cncc(O)c2)c3c(N)ncnc13)C4=C(c5cccc(CN6CCN(C)CC6)c5)c7ccccc7C(=O)O4 |
| SMILES | CACTVS | 3.385 | C[CH](n1nc(c2cncc(O)c2)c3c(N)ncnc13)C4=C(c5cccc(CN6CCN(C)CC6)c5)c7ccccc7C(=O)O4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](C1=C(c2ccccc2C(=O)O1)c3cccc(c3)CN4CCN(CC4)C)n5c6c(c(n5)c7cc(cnc7)O)c(ncn6)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C1=C(c2ccccc2C(=O)O1)c3cccc(c3)CN4CCN(CC4)C)n5c6c(c(n5)c7cc(cnc7)O)c(ncn6)N |
