D2J
Summary
| Name: | 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoic acid |
| Formula: | C22 H27 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 425.481 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoic acid |
| OpenEye OEToolkits | 1.7.0 | 6-[3-[[2,4-bis(azanyl)-5-methyl-pyrido[2,3-d]pyrimidin-6-yl]methyl]-4-methoxy-phenoxy]hexanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCCCCOc1cc(c(OC)cc1)Cc2c(c3c(nc2)nc(nc3N)N)C |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(OCCCCCC(O)=O)cc1Cc2cnc3nc(N)nc(N)c3c2C |
| SMILES | CACTVS | 3.370 | COc1ccc(OCCCCCC(O)=O)cc1Cc2cnc3nc(N)nc(N)c3c2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OCCCCCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OCCCCCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H27N5O4/c1-13-15(12-25-21-19(13)20(23)26-22(24)27-21)10-14-11-16(7-8-17(14)30-2)31-9-5-3-4-6-18(28)29/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,28,29)(H4,23,24,25,26,27) |
| InChIKey | InChI | 1.03 | MMMXXNOXIQPQHJ-UHFFFAOYSA-N |
