FNV
Summary
Name: | 4-methyl-1-{[(2R)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile |
Formula: | C29 H30 F3 N7 O2 S |
Formal charge: | 0 |
Formula weight: | 597.654 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 4-methyl-1-{[(2R)-5-oxomorpholin-2-yl]methyl}-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile |
OpenEye OEToolkits | 2.0.6 | 4-methyl-1-[[(2~{R})-5-oxidanylidenemorpholin-2-yl]methyl]-5-[[4-[[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c12sc(cc1c(ncn2)NC3CCN(CC3)Cc6ccc5c(cc(C#N)n5CC4CNC(CO4)=O)c6C)CC(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C29H30F3N7O2S/c1-17-18(2-3-25-23(17)8-20(11-33)39(25)14-21-12-34-26(40)15-41-21)13-38-6-4-19(5-7-38)37-27-24-9-22(10-29(30,31)32)42-28(24)36-16-35-27/h2-3,8-9,16,19,21H,4-7,10,12-15H2,1H3,(H,34,40)(H,35,36,37)/t21-/m1/s1 |
InChIKey | InChI | 1.03 | JTUOGOXWKQAKOR-OAQYLSRUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[C@H]6CNC(=O)CO6)c(cc15)C#N |
SMILES | CACTVS | 3.385 | Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[CH]6CNC(=O)CO6)c(cc15)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(ccc2c1cc(n2C[C@H]3CNC(=O)CO3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(ccc2c1cc(n2CC3CNC(=O)CO3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F |