05J
Summary
| Name: | 1-[(7R)-7-ethyl-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one |
| Formula: | C29 H34 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 526.633 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(7R)-7-ethyl-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one |
| OpenEye OEToolkits | 2.0.7 | 1-[(7~{R})-7-ethyl-7-oxidanyl-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-2-prop-2-enyl-pyrazolo[3,4-d]pyrimidin-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN1CCN(CC1)c1ccc(cc1)Nc1ncc2C(=O)N(CC=C)N(c2n1)c1ccc2CCC(O)(CC)c2n1 |
| InChI | InChI | 1.03 | InChI=1S/C29H34N8O2/c1-4-14-36-27(38)23-19-30-28(31-21-7-9-22(10-8-21)35-17-15-34(3)16-18-35)33-26(23)37(36)24-11-6-20-12-13-29(39,5-2)25(20)32-24/h4,6-11,19,39H,1,5,12-18H2,2-3H3,(H,30,31,33)/t29-/m1/s1 |
| InChIKey | InChI | 1.03 | OXTSYWDBUVRXFF-GDLZYMKVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@]1(O)CCc2ccc(nc12)N3N(CC=C)C(=O)c4cnc(Nc5ccc(cc5)N6CCN(C)CC6)nc34 |
| SMILES | CACTVS | 3.385 | CC[C]1(O)CCc2ccc(nc12)N3N(CC=C)C(=O)c4cnc(Nc5ccc(cc5)N6CCN(C)CC6)nc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@]1(CCc2c1nc(cc2)N3c4c(cnc(n4)Nc5ccc(cc5)N6CCN(CC6)C)C(=O)N3CC=C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1(CCc2c1nc(cc2)N3c4c(cnc(n4)Nc5ccc(cc5)N6CCN(CC6)C)C(=O)N3CC=C)O |
