A1A2S
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
| Created: | 2024-08-19 |
| Last modified: | 2025-04-02 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 58 |
| Chiral Atom Count | 3 |
| Bond Count | 62 |
| Aromatic Bond Count | 17 |
Chemical Component Summary | |
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| 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 |
| Systematic Name (OpenEye OEToolkits) | ~{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 |
| Formula | C23 H27 Cl N6 S |
| Molecular Weight | 455.019 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cccc(c1)C1CC(CCC1N)CNc1nc(Nc2ncc(s2)C2CC2)ccn1 |
| SMILES | CACTVS | 3.385 | N[CH]1CC[CH](CNc2nccc(Nc3sc(cn3)C4CC4)n2)C[CH]1c5cccc(Cl)c5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)C2CC(CCC2N)CNc3nccc(n3)Nc4ncc(s4)C5CC5 |
| Canonical SMILES | CACTVS | 3.385 | N[C@H]1CC[C@@H](CNc2nccc(Nc3sc(cn3)C4CC4)n2)C[C@@H]1c5cccc(Cl)c5 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)[C@H]2C[C@@H](CC[C@@H]2N)CNc3nccc(n3)Nc4ncc(s4)C5CC5 |
| 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 |
