FF1
Summary
| Name: | (4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide |
| Formula: | C30 H29 F N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 540.588 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | (4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C30H29FN6O3/c1-16-5-4-6-17(2)22(16)11-12-32-28(38)23-14-19(7-9-24(23)31)27-26(18(3)34-30(40)36-27)29(39)35-21-8-10-25-20(13-21)15-33-37-25/h4-10,13-15,27H,11-12H2,1-3H3,(H,32,38)(H,33,37)(H,35,39)(H2,34,36,40)/t27-/m0/s1 |
| InChIKey | InChI | 1.03 | QTCMCOOGSCOKGD-MHZLTWQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C([C@@H](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCCc3c(C)cccc3C)C(=O)Nc4ccc5[nH]ncc5c4 |
| SMILES | CACTVS | 3.385 | CC1=C([CH](NC(=O)N1)c2ccc(F)c(c2)C(=O)NCCc3c(C)cccc3C)C(=O)Nc4ccc5[nH]ncc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1cccc(c1CCNC(=O)c2cc(ccc2F)[C@H]3C(=C(NC(=O)N3)C)C(=O)Nc4ccc5c(c4)cn[nH]5)C |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1cccc(c1CCNC(=O)c2cc(ccc2F)C3C(=C(NC(=O)N3)C)C(=O)Nc4ccc5c(c4)cn[nH]5)C |
