A1ACV
Summary
| Name: | (1r,4r)-N~1~-[(7P)-2-benzyl-7-(2-methyl-2H-tetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine |
| Formula: | C25 H27 N9 |
| Formal charge: | 0 |
| Formula weight: | 453.542 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1r,4r)-N~1~-[(7P)-2-benzyl-7-(2-methyl-2H-tetrazol-5-yl)-9H-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine |
| OpenEye OEToolkits | 2.0.7 | ~{N}4-[7-(2-methyl-1,2,3,4-tetrazol-5-yl)-2-(phenylmethyl)-9~{H}-pyrimido[4,5-b]indol-4-yl]cyclohexane-1,4-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1nc(nn1)c1cc2[NH]c3nc(Cc4ccccc4)nc(NC4CCC(N)CC4)c3c2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C25H27N9/c1-34-32-23(31-33-34)16-7-12-19-20(14-16)28-25-22(19)24(27-18-10-8-17(26)9-11-18)29-21(30-25)13-15-5-3-2-4-6-15/h2-7,12,14,17-18H,8-11,13,26H2,1H3,(H2,27,28,29,30)/t17-,18- |
| InChIKey | InChI | 1.06 | AZXXGVPWWKWGAE-IYARVYRRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nnc(n1)c2ccc3c([nH]c4nc(Cc5ccccc5)nc(N[C@@H]6CC[C@@H](N)CC6)c34)c2 |
| SMILES | CACTVS | 3.385 | Cn1nnc(n1)c2ccc3c([nH]c4nc(Cc5ccccc5)nc(N[CH]6CC[CH](N)CC6)c34)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1nc(nn1)c2ccc3c(c2)[nH]c4c3c(nc(n4)Cc5ccccc5)NC6CCC(CC6)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cn1nc(nn1)c2ccc3c(c2)[nH]c4c3c(nc(n4)Cc5ccccc5)NC6CCC(CC6)N |
