HTT
Summary
| Name: | 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1,5-naphthyridin-1(4H)-ol |
| Formula: | C20 H22 Cl N7 O S |
| Formal charge: | 0 |
| Formula weight: | 443.953 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1,5-naphthyridin-1(4H)-ol |
| OpenEye OEToolkits | 1.7.6 | (3R)-1-[5-chloranyl-6-ethyl-2-[(5-oxidanyl-8H-1,5-naphthyridin-3-yl)sulfanyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-3-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc3c(nc2nc(nc(N1CCC(N)C1)c23)Sc4cc5c(nc4)CC=CN5O)CC |
| InChI | InChI | 1.03 | InChI=1S/C20H22ClN7OS/c1-2-13-17(21)16-18(24-13)25-20(26-19(16)27-7-5-11(22)10-27)30-12-8-15-14(23-9-12)4-3-6-28(15)29/h3,6,8-9,11,29H,2,4-5,7,10,22H2,1H3,(H,24,25,26)/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | GAOGTYTXXMCXHI-LLVKDONJSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCc1[nH]c2nc(Sc3cnc4CC=CN(O)c4c3)nc(N5CC[C@@H](N)C5)c2c1Cl |
| SMILES | CACTVS | 3.370 | CCc1[nH]c2nc(Sc3cnc4CC=CN(O)c4c3)nc(N5CC[CH](N)C5)c2c1Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCc1c(c2c([nH]1)nc(nc2N3CC[C@H](C3)N)Sc4cc5c(nc4)CC=CN5O)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCc1c(c2c([nH]1)nc(nc2N3CCC(C3)N)Sc4cc5c(nc4)CC=CN5O)Cl |
