G5K
Summary
| Name: | 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one |
| Formula: | C22 H26 N8 O2 S |
| Formal charge: | 0 |
| Formula weight: | 466.559 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one |
| OpenEye OEToolkits | 1.7.6 | 1-[(3S)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(\C=C)N5CCC(Nc1nc(cc(n1)Nc2nc3cccnc3s2)CN4CCOCC4)C5 |
| InChI | InChI | 1.03 | InChI=1S/C22H26N8O2S/c1-2-19(31)30-7-5-15(14-30)24-21-25-16(13-29-8-10-32-11-9-29)12-18(27-21)28-22-26-17-4-3-6-23-20(17)33-22/h2-4,6,12,15H,1,5,7-11,13-14H2,(H2,24,25,26,27,28)/t15-/m0/s1 |
| InChIKey | InChI | 1.03 | LZANMDGKZJPQIB-HNNXBMFYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C=CC(=O)N1CC[C@@H](C1)Nc2nc(CN3CCOCC3)cc(Nc4sc5ncccc5n4)n2 |
| SMILES | CACTVS | 3.370 | C=CC(=O)N1CC[CH](C1)Nc2nc(CN3CCOCC3)cc(Nc4sc5ncccc5n4)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C=CC(=O)N1CC[C@@H](C1)Nc2nc(cc(n2)Nc3nc4cccnc4s3)CN5CCOCC5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | C=CC(=O)N1CCC(C1)Nc2nc(cc(n2)Nc3nc4cccnc4s3)CN5CCOCC5 |
