methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]methyl]benzoate

C28H33F3N4O4S — CID 146636300

IUPACmethyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)OC(C)(C)C)[C@H]2CCC[C@@H](Nc3ncnc4sc(CC(F)(F)F)cc34)C2)cc1
InChIInChI=1S/C28H33F3N4O4S/c1-27(2,3)39-26(37)35(15-17-8-10-18(11-9-17)25(36)38-4)20-7-5-6-19(12-20)34-23-22-13-21(14-28(29,30)31)40-24(22)33-16-32-23/h8-11,13,16,19-20H,5-7,12,14-15H2,1-4H3,(H,32,33,34)/t19-,20+/m1/s1
InChIKeyICRSAUGBROJEMW-UXHICEINSA-N
MW578.66 g/mol
LogP6.74
Rot. Bonds7

About methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]methyl]benzoate

methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]methyl]benzoate (PubChem CID 146636300) has the molecular formula C28H33F3N4O4S and a molecular weight of 578.66 g/mol. Its IUPAC name is methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]methyl]benzoate
PubChem CID146636300
Molecular FormulaC28H33F3N4O4S
Molecular Weight578.66 g/mol
Exact Mass578.22
IUPAC Namemethyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)OC(C)(C)C)[C@H]2CCC[C@@H](Nc3ncnc4sc(CC(F)(F)F)cc34)C2)cc1
InChIInChI=1S/C28H33F3N4O4S/c1-27(2,3)39-26(37)35(15-17-8-10-18(11-9-17)25(36)38-4)20-7-5-6-19(12-20)34-23-22-13-21(14-28(29,30)31)40-24(22)33-16-32-23/h8-11,13,16,19-20H,5-7,12,14-15H2,1-4H3,(H,32,33,34)/t19-,20+/m1/s1
InChIKeyICRSAUGBROJEMW-UXHICEINSA-N
XLogP6.74
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]methyl]benzoate (CID 146636300) is methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)OC(C)(C)C)[C@H]2CCC[C@@H](Nc3ncnc4sc(CC(F)(F)F)cc34)C2)cc1.
What is the InChIKey of methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]methyl]benzoate?
The InChIKey is ICRSAUGBROJEMW-UXHICEINSA-N. The full InChI is InChI=1S/C28H33F3N4O4S/c1-27(2,3)39-26(37)35(15-17-8-10-18(11-9-17)25(36)38-4)20-7-5-6-19(12-20)34-23-22-13-21(14-28(29,30)31)40-24(22)33-16-32-23/h8-11,13,16,19-20H,5-7,12,14-15H2,1-4H3,(H,32,33,34)/t19-,20+/m1/s1.
What are the key properties of methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]methyl]benzoate?
methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]methyl]benzoate has a molecular weight of 578.66 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]amino]methyl]benzoate is sourced from PubChem (CID 146636300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).