0P5
Summary
| Name: | 4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one |
| Formula: | C23 H22 Cl N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 479.919 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one |
| OpenEye OEToolkits | 1.7.6 | 4-[4-(1H-benzimidazol-2-ylmethylamino)-6-(2-chloranyl-4-methoxy-phenoxy)pyrimidin-2-yl]piperazin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc5cc(OC)ccc5Oc3nc(nc(NCc2nc1ccccc1n2)c3)N4CC(=O)NCC4 |
| InChI | InChI | 1.03 | InChI=1S/C23H22ClN7O3/c1-33-14-6-7-18(15(24)10-14)34-22-11-19(29-23(30-22)31-9-8-25-21(32)13-31)26-12-20-27-16-4-2-3-5-17(16)28-20/h2-7,10-11H,8-9,12-13H2,1H3,(H,25,32)(H,27,28)(H,26,29,30) |
| InChIKey | InChI | 1.03 | CWWLCYZCSRQXMN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCNC(=O)C5)c(Cl)c1 |
| SMILES | CACTVS | 3.370 | COc1ccc(Oc2cc(NCc3[nH]c4ccccc4n3)nc(n2)N5CCNC(=O)C5)c(Cl)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1ccc(c(c1)Cl)Oc2cc(nc(n2)N3CCNC(=O)C3)NCc4[nH]c5ccccc5n4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc(c(c1)Cl)Oc2cc(nc(n2)N3CCNC(=O)C3)NCc4[nH]c5ccccc5n4 |
