7GT
Summary
| Name: | {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}[(3R)-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone |
| Formula: | C24 H30 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 482.598 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}[(3R)-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone |
| OpenEye OEToolkits | 2.0.6 | [(3~{R},4~{R})-4-methyl-3-[methyl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-[(3~{R})-3-(phenylsulfonyl)pyrrolidin-1-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1cccc(c1)S(C5CCN(C(N2CCC(C(C2)N(C)c4c3ccnc3ncn4)C)=O)C5)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C24H30N6O3S/c1-17-9-12-30(15-21(17)28(2)23-20-8-11-25-22(20)26-16-27-23)24(31)29-13-10-19(14-29)34(32,33)18-6-4-3-5-7-18/h3-8,11,16-17,19,21H,9-10,12-15H2,1-2H3,(H,25,26,27)/t17-,19-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | XEFTYQOQZCRKHD-QFUCXCTJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)N4CC[C@H](C4)[S](=O)(=O)c5ccccc5 |
| SMILES | CACTVS | 3.385 | C[CH]1CCN(C[CH]1N(C)c2ncnc3[nH]ccc23)C(=O)N4CC[CH](C4)[S](=O)(=O)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2)C(=O)N4CC[C@H](C4)S(=O)(=O)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)N4CCC(C4)S(=O)(=O)c5ccccc5 |
