NXF
Summary
| Name: | (2M)-2-[(4M)-4-{4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1H-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile |
| Formula: | C26 H22 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 482.557 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2M)-2-[(4M)-4-{4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1H-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile |
| OpenEye OEToolkits | 2.0.7 | 2-[4-[4-(aminomethyl)-1-oxidanylidene-8-[(2~{R})-oxolan-2-yl]-2~{H}-phthalazin-6-yl]-2-methyl-pyrazol-3-yl]-1-benzothiophene-3-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NCC1=NNC(=O)c2c1cc(cc2C1CCCO1)c1cnn(C)c1c1sc2ccccc2c1C#N |
| InChI | InChI | 1.03 | InChI=1S/C26H22N6O2S/c1-32-24(25-18(11-27)15-5-2-3-7-22(15)35-25)19(13-29-32)14-9-16-20(12-28)30-31-26(33)23(16)17(10-14)21-6-4-8-34-21/h2-3,5,7,9-10,13,21H,4,6,8,12,28H2,1H3,(H,31,33)/t21-/m1/s1 |
| InChIKey | InChI | 1.03 | RXOUGZIIVASWRH-OAQYLSRUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc(c2cc([C@H]3CCCO3)c4C(=O)NN=C(CN)c4c2)c1c5sc6ccccc6c5C#N |
| SMILES | CACTVS | 3.385 | Cn1ncc(c2cc([CH]3CCCO3)c4C(=O)NN=C(CN)c4c2)c1c5sc6ccccc6c5C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1c(c(cn1)c2cc(c3c(c2)C(=NNC3=O)CN)[C@H]4CCCO4)c5c(c6ccccc6s5)C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1c(c(cn1)c2cc(c3c(c2)C(=NNC3=O)CN)C4CCCO4)c5c(c6ccccc6s5)C#N |
