A1A2S
Summary
| Name: | N~2~-{[(1R,3R,4S)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine |
| Formula: | C23 H27 Cl N6 S |
| Formal charge: | 0 |
| Formula weight: | 455.019 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-{[(1R,3R,4S)-4-amino-3-(3-chlorophenyl)cyclohexyl]methyl}-N~4~-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine |
| OpenEye OEToolkits | 2.0.7 | ~{N}2-[[(1~{R},3~{R},4~{S})-4-azanyl-3-(3-chlorophenyl)cyclohexyl]methyl]-~{N}4-(5-cyclopropyl-1,3-thiazol-2-yl)pyrimidine-2,4-diamine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cccc(c1)C1CC(CCC1N)CNc1nc(Nc2ncc(s2)C2CC2)ccn1 |
| InChI | InChI | 1.06 | InChI=1S/C23H27ClN6S/c24-17-3-1-2-16(11-17)18-10-14(4-7-19(18)25)12-27-22-26-9-8-21(29-22)30-23-28-13-20(31-23)15-5-6-15/h1-3,8-9,11,13-15,18-19H,4-7,10,12,25H2,(H2,26,27,28,29,30)/t14-,18-,19+/m1/s1 |
| InChIKey | InChI | 1.06 | RPZYQSABIKMHOM-ZMYBRWDISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1CC[C@@H](CNc2nccc(Nc3sc(cn3)C4CC4)n2)C[C@@H]1c5cccc(Cl)c5 |
| SMILES | CACTVS | 3.385 | N[CH]1CC[CH](CNc2nccc(Nc3sc(cn3)C4CC4)n2)C[CH]1c5cccc(Cl)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)[C@H]2C[C@@H](CC[C@@H]2N)CNc3nccc(n3)Nc4ncc(s4)C5CC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)C2CC(CCC2N)CNc3nccc(n3)Nc4ncc(s4)C5CC5 |
