EEV
4-methyl-1-{[(2S)-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
Created: | 2018-01-05 |
Last modified: | 2018-11-28 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 72 |
Chiral Atom Count | 1 |
Bond Count | 77 |
Aromatic Bond Count | 20 |
Chemical Component Summary | |
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Name | 4-methyl-1-{[(2S)-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 |
Systematic Name (OpenEye OEToolkits) | 4-methyl-1-[[(2~{S})-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 |
Formula | C29 H30 F3 N7 O2 S |
Molecular Weight | 597.654 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c56c(c(NC1CCN(CC1)Cc4ccc3c(cc(C#N)n3CC2CNC(CO2)=O)c4C)ncn5)cc(CC(F)(F)F)s6 |
SMILES | CACTVS | 3.385 | Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[CH]6CNC(=O)CO6)c(cc15)C#N |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(ccc2c1cc(n2CC3CNC(=O)CO3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)CC(F)(F)F |
Canonical SMILES | CACTVS | 3.385 | Cc1c(CN2CCC(CC2)Nc3ncnc4sc(CC(F)(F)F)cc34)ccc5n(C[C@@H]6CNC(=O)CO6)c(cc15)C#N |
Canonical SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(ccc2c1cc(n2C[C@@H]3CNC(=O)CO3)C#N)CN4CCC(CC4)Nc5c6cc(sc6ncn5)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-/m0/s1 |
InChIKey | InChI | 1.03 | JTUOGOXWKQAKOR-NRFANRHFSA-N |
Related Resource References
Resource Name | Reference |
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Pharos | CHEMBL4216801 |
PubChem | 130376005 |
ChEMBL | CHEMBL4216801 |