MQM
Summary
| Name: | 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine |
| Formula: | C18 H18 Cl2 N6 |
| Formal charge: | 0 |
| Formula weight: | 389.282 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-6-(2,6-dichlorophenyl)pyrido[2,3-d]pyrimidin-2-amine |
| OpenEye OEToolkits | 2.0.7 | 7-[(3~{S})-3-(aminomethyl)pyrrolidin-1-yl]-6-[2,6-bis(chloranyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c42c(cc(c1c(Cl)cccc1Cl)c(n2)N3CC(CC3)CN)cnc(n4)N |
| InChI | InChI | 1.03 | InChI=1S/C18H18Cl2N6/c19-13-2-1-3-14(20)15(13)12-6-11-8-23-18(22)25-16(11)24-17(12)26-5-4-10(7-21)9-26/h1-3,6,8,10H,4-5,7,9,21H2,(H2,22,23,24,25)/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | ANABJNVAYVFJHB-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@@H]1CCN(C1)c2nc3nc(N)ncc3cc2c4c(Cl)cccc4Cl |
| SMILES | CACTVS | 3.385 | NC[CH]1CCN(C1)c2nc3nc(N)ncc3cc2c4c(Cl)cccc4Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4CC[C@H](C4)CN)N)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4CCC(C4)CN)N)Cl |
