I17
Summary
Name: | 2-[TRANS-(4-AMINOCYCLOHEXYL)AMINO]-6-(BENZYL-AMINO)-9-CYCLOPENTYLPURINE |
Formula: | C23 H31 N7 |
Formal charge: | 0 |
Formula weight: | 405.539 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | N~2~-(trans-4-aminocyclohexyl)-N~6~-benzyl-9-cyclopentyl-9H-purine-2,6-diamine |
OpenEye OEToolkits | 1.5.0 | N-(4-aminocyclohexyl)-9-cyclopentyl-N'-(phenylmethyl)purine-2,6-diamine |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | n1c(c3ncn(c3nc1NC2CCC(N)CC2)C4CCCC4)NCc5ccccc5 |
SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H]1CC[C@H](CC1)Nc2nc(NCc3ccccc3)c4ncn(C5CCCC5)c4n2 |
SMILES | CACTVS | 3.341 | N[CH]1CC[CH](CC1)Nc2nc(NCc3ccccc3)c4ncn(C5CCCC5)c4n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CNc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C5CCCC5 |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CNc2c3c(nc(n2)NC4CCC(CC4)N)n(cn3)C5CCCC5 |
InChI | InChI | 1.03 | InChI=1S/C23H31N7/c24-17-10-12-18(13-11-17)27-23-28-21(25-14-16-6-2-1-3-7-16)20-22(29-23)30(15-26-20)19-8-4-5-9-19/h1-3,6-7,15,17-19H,4-5,8-14,24H2,(H2,25,27,28,29)/t17-,18- |
InChIKey | InChI | 1.03 | JTVILUUAQWQWBK-IYARVYRRSA-N |