A1AK4
Summary
| Name: | (3M)-3-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-methylbenzamide |
| Formula: | C27 H29 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 503.616 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3M)-3-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-methylbenzamide |
| OpenEye OEToolkits | 2.0.7 | 3-[4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-6-yl]-~{N}-methyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CNC(=O)c1cccc(c1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C27H29N5O3S/c1-16(2)24(19-10-9-17-8-5-11-36(34,35)23(17)13-19)32-26-21-14-22(31-25(21)29-15-30-26)18-6-4-7-20(12-18)27(33)28-3/h4,6-7,9-10,12-16,24H,5,8,11H2,1-3H3,(H,28,33)(H2,29,30,31,32)/t24-/m0/s1 |
| InChIKey | InChI | 1.06 | BPNVAIFYCKUWBG-DEOSSOPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)c1cccc(c1)c2[nH]c3ncnc(N[C@@H](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2 |
| SMILES | CACTVS | 3.385 | CNC(=O)c1cccc(c1)c2[nH]c3ncnc(N[CH](C(C)C)c4ccc5CCC[S](=O)(=O)c5c4)c3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cccc(c5)C(=O)NC |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cccc(c5)C(=O)NC |
