XNB
Summary
| Name: | N~8~-(cyclopropylmethyl)-N~4~-[2-(methylsulfanyl)phenyl]-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine |
| Formula: | C21 H26 N8 S |
| Formal charge: | 0 |
| Formula weight: | 422.55 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~8~-(cyclopropylmethyl)-N~4~-[2-(methylsulfanyl)phenyl]-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine |
| OpenEye OEToolkits | 1.7.0 | N4-(cyclopropylmethyl)-N8-(2-methylsulfanylphenyl)-6-piperazin-1-yl-pyrimido[5,4-d]pyrimidine-4,8-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n3c(Nc1ccccc1SC)c5ncnc(NCC2CC2)c5nc3N4CCNCC4 |
| SMILES_CANONICAL | CACTVS | 3.370 | CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CCNCC5 |
| SMILES | CACTVS | 3.370 | CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CCNCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CSc1ccccc1Nc2c3c(c(ncn3)NCC4CC4)nc(n2)N5CCNCC5 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CSc1ccccc1Nc2c3c(c(ncn3)NCC4CC4)nc(n2)N5CCNCC5 |
| InChI | InChI | 1.03 | InChI=1S/C21H26N8S/c1-30-16-5-3-2-4-15(16)26-20-17-18(19(25-13-24-17)23-12-14-6-7-14)27-21(28-20)29-10-8-22-9-11-29/h2-5,13-14,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28) |
| InChIKey | InChI | 1.03 | HFLMLZKGLUEWBU-UHFFFAOYSA-N |
