0V3
Summary
| Name: | 6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
| Formula: | C26 H30 N8 O |
| Formal charge: | 0 |
| Formula weight: | 470.569 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-amino-2-(methylamino)-4-[2-({[trans-4-(pyridin-3-ylethynyl)cyclohexyl]methyl}amino)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
| OpenEye OEToolkits | 1.7.6 | 6-azanyl-2-(methylamino)-4-[2-[[4-(2-pyridin-3-ylethynyl)cyclohexyl]methylamino]ethyl]-1,7-dihydroimidazo[4,5-g]quinazolin-8-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC5CCC(C#Cc4cccnc4)CC5)NC |
| InChI | InChI | 1.03 | InChI=1S/C26H30N8O/c1-28-26-31-21-13-20-22(32-25(27)34-24(20)35)19(23(21)33-26)10-12-30-15-18-8-5-16(6-9-18)4-7-17-3-2-11-29-14-17/h2-3,11,13-14,16,18,30H,5-6,8-10,12,15H2,1H3,(H2,28,31,33)(H3,27,32,34,35)/t16-,18- |
| InChIKey | InChI | 1.03 | UUKLQSWLBLNLAR-SAABIXHNSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[C@@H]4CC[C@H](CC4)C#Cc5cccnc5)c2n1)N |
| SMILES | CACTVS | 3.370 | CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[CH]4CC[CH](CC4)C#Cc5cccnc5)c2n1)N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5cccnc5)N=C(NC3=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5cccnc5)N=C(NC3=O)N |
