YN7
Summary
| Name: | 5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide |
| Formula: | C29 H28 Cl F3 N8 O4 |
| Formal charge: | 0 |
| Formula weight: | 645.032 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-{(5S)-1-[2-({3-chloro-6-[(2S)-2,4-dimethylpiperazin-1-yl]-2-fluoropyridin-4-yl}amino)-2-oxoethyl]-4-oxo-4,6,7,8-tetrahydro-1H-dipyrrolo[1,2-a:2',3'-d]pyrimidin-3-yl}-3,4-difluoro-2-hydroxybenzamide |
| OpenEye OEToolkits | 2.0.7 | 5-[6-[2-[[3-chloranyl-6-[(2~{S})-2,4-dimethylpiperazin-1-yl]-2-fluoranyl-pyridin-4-yl]amino]-2-oxidanylidene-ethyl]-2-oxidanylidene-1,6,8-triazatricyclo[7.3.0.0^{3,7}]dodeca-3(7),4,8-trien-4-yl]-3,4-bis(fluoranyl)-2-oxidanyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN1CC(C)N(CC1)c1nc(F)c(Cl)c(NC(=O)Cn2cc(c3cc(C(N)=O)c(O)c(F)c3F)c3C(=O)N4CCCC4=Nc32)c1 |
| InChI | InChI | 1.03 | InChI=1S/C29H28ClF3N8O4/c1-13-10-38(2)6-7-40(13)19-9-17(22(30)26(33)36-19)35-20(42)12-39-11-16(14-8-15(27(34)44)25(43)24(32)23(14)31)21-28(39)37-18-4-3-5-41(18)29(21)45/h8-9,11,13,43H,3-7,10,12H2,1-2H3,(H2,34,44)(H,35,36,42)/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | LGAFZGSECXDYIR-ZDUSSCGKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(C)CCN1c2cc(NC(=O)Cn3cc(c4cc(C(N)=O)c(O)c(F)c4F)c5C(=O)N6CCCC6=Nc35)c(Cl)c(F)n2 |
| SMILES | CACTVS | 3.385 | C[CH]1CN(C)CCN1c2cc(NC(=O)Cn3cc(c4cc(C(N)=O)c(O)c(F)c4F)c5C(=O)N6CCCC6=Nc35)c(Cl)c(F)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CN(CCN1c2cc(c(c(n2)F)Cl)NC(=O)Cn3cc(c4c3N=C5CCCN5C4=O)c6cc(c(c(c6F)F)O)C(=O)N)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(CCN1c2cc(c(c(n2)F)Cl)NC(=O)Cn3cc(c4c3N=C5CCCN5C4=O)c6cc(c(c(c6F)F)O)C(=O)N)C |
