2X6
Summary
| Name: | 7-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)pyrido[4,3-d]pyrimidin-4(3H)-one |
| Formula: | C21 H23 N7 O |
| Formal charge: | 0 |
| Formula weight: | 389.454 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-{[(1R,2S)-2-aminocyclohexyl]amino}-5-(1H-indol-7-ylamino)pyrido[4,3-d]pyrimidin-4(3H)-one |
| OpenEye OEToolkits | 1.7.6 | 7-[[(1R,2S)-2-azanylcyclohexyl]amino]-5-(1H-indol-7-ylamino)-3H-pyrido[4,3-d]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1c2c(N=CN1)cc(nc2Nc4cccc3ccnc34)NC5CCCCC5N |
| InChI | InChI | 1.03 | InChI=1S/C21H23N7O/c22-13-5-1-2-6-14(13)26-17-10-16-18(21(29)25-11-24-16)20(28-17)27-15-7-3-4-12-8-9-23-19(12)15/h3-4,7-11,13-14,23H,1-2,5-6,22H2,(H,24,25,29)(H2,26,27,28)/t13-,14+/m0/s1 |
| InChIKey | InChI | 1.03 | JZLUCFJMWJDRIK-UONOGXRCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1CCCC[C@H]1Nc2cc3N=CNC(=O)c3c(Nc4cccc5cc[nH]c45)n2 |
| SMILES | CACTVS | 3.385 | N[CH]1CCCC[CH]1Nc2cc3N=CNC(=O)c3c(Nc4cccc5cc[nH]c45)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc2cc[nH]c2c(c1)Nc3c4c(cc(n3)N[C@@H]5CCCC[C@@H]5N)N=CNC4=O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc2cc[nH]c2c(c1)Nc3c4c(cc(n3)NC5CCCCC5N)N=CNC4=O |
