A1IZW
Summary
| Name: | 3-(3-methoxyphenyl)-4-[[4-[[(3~{S})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]benzoic acid |
| Formula: | C30 H27 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 533.58 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-(3-methoxyphenyl)-4-[[4-[[(3~{S})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]quinazolin-2-yl]amino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H27N7O3/c1-40-22-7-4-6-19(16-22)24-17-20(29(38)39)11-12-26(24)34-30-33-25-9-3-2-8-23(25)28(35-30)32-21-13-15-37(18-21)27-10-5-14-31-36-27/h2-12,14,16-17,21H,13,15,18H2,1H3,(H,38,39)(H2,32,33,34,35)/t21-/m0/s1 |
| InChIKey | InChI | 1.06 | XNJZVBNFJBRELF-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(c1)c2cc(ccc2Nc3nc(N[C@H]4CCN(C4)c5cccnn5)c6ccccc6n3)C(O)=O |
| SMILES | CACTVS | 3.385 | COc1cccc(c1)c2cc(ccc2Nc3nc(N[CH]4CCN(C4)c5cccnn5)c6ccccc6n3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cccc(c1)c2cc(ccc2Nc3nc4ccccc4c(n3)N[C@H]5CCN(C5)c6cccnn6)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cccc(c1)c2cc(ccc2Nc3nc4ccccc4c(n3)NC5CCN(C5)c6cccnn6)C(=O)O |
