G6K
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]propan-1-one |
Formula: | C22 H28 N8 O2 S |
Formal charge: | 0 |
Formula weight: | 468.575 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]propan-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]propan-1-one |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(N5CCC(Nc1nc(cc(n1)Nc2nc3cccnc3s2)CN4CCOCC4)C5)CC |
InChI | InChI | 1.03 | InChI=1S/C22H28N8O2S/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/h3-4,6,12,15H,2,5,7-11,13-14H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1 |
InChIKey | InChI | 1.03 | JSHRNKDQLCOTRI-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCC(=O)N1CC[C@@H](C1)Nc2nc(CN3CCOCC3)cc(Nc4sc5ncccc5n4)n2 |
SMILES | CACTVS | 3.370 | CCC(=O)N1CC[CH](C1)Nc2nc(CN3CCOCC3)cc(Nc4sc5ncccc5n4)n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(=O)N1CC[C@@H](C1)Nc2nc(cc(n2)Nc3nc4cccnc4s3)CN5CCOCC5 |
SMILES | OpenEye OEToolkits | 1.7.6 | CCC(=O)N1CCC(C1)Nc2nc(cc(n2)Nc3nc4cccnc4s3)CN5CCOCC5 |