L0Q
Summary
Name: | ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide |
Formula: | C29 H34 N6 O2 |
Formal charge: | 0 |
Formula weight: | 498.619 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-propan-2-yloxy-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C29H34N6O2/c1-5-24(36)32-22-8-6-7-21(17-22)25-26-28(30-18-31-29(26)37-19(2)3)33-27(25)20-9-11-23(12-10-20)35-15-13-34(4)14-16-35/h6-12,17-19H,5,13-16H2,1-4H3,(H,32,36)(H,30,31,33) |
InChIKey | InChI | 1.03 | WLQUQTHWWMACGB-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)Nc1cccc(c1)c2c([nH]c3ncnc(OC(C)C)c23)c4ccc(cc4)N5CCN(C)CC5 |
SMILES | CACTVS | 3.385 | CCC(=O)Nc1cccc(c1)c2c([nH]c3ncnc(OC(C)C)c23)c4ccc(cc4)N5CCN(C)CC5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1cccc(c1)c2c3c([nH]c2c4ccc(cc4)N5CCN(CC5)C)ncnc3OC(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)Nc1cccc(c1)c2c3c([nH]c2c4ccc(cc4)N5CCN(CC5)C)ncnc3OC(C)C |