benzyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate

C22H23F3N4O2S — CID 150075580

IUPACbenzyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1)OCc1ccccc1
InChIInChI=1S/C22H23F3N4O2S/c23-22(24,25)11-17-10-18-19(26-13-27-20(18)32-17)28-15-7-4-8-16(9-15)29-21(30)31-12-14-5-2-1-3-6-14/h1-3,5-6,10,13,15-16H,4,7-9,11-12H2,(H,29,30)(H,26,27,28)/t15-,16+/m1/s1
InChIKeyDQEQGVOGRIUVTF-CVEARBPZSA-N
MW464.51 g/mol
LogP5.45
Rot. Bonds6

About benzyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate

benzyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 150075580) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
PubChem CID150075580
Molecular FormulaC22H23F3N4O2S
Molecular Weight464.51 g/mol
Exact Mass464.15
IUPAC Namebenzyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1)OCc1ccccc1
InChIInChI=1S/C22H23F3N4O2S/c23-22(24,25)11-17-10-18-19(26-13-27-20(18)32-17)28-15-7-4-8-16(9-15)29-21(30)31-12-14-5-2-1-3-6-14/h1-3,5-6,10,13,15-16H,4,7-9,11-12H2,(H,29,30)(H,26,27,28)/t15-,16+/m1/s1
InChIKeyDQEQGVOGRIUVTF-CVEARBPZSA-N
XLogP5.45
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 150075580) is benzyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate is O=C(N[C@H]1CCC[C@@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is DQEQGVOGRIUVTF-CVEARBPZSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c23-22(24,25)11-17-10-18-19(26-13-27-20(18)32-17)28-15-7-4-8-16(9-15)29-21(30)31-12-14-5-2-1-3-6-14/h1-3,5-6,10,13,15-16H,4,7-9,11-12H2,(H,29,30)(H,26,27,28)/t15-,16+/m1/s1.
What are the key properties of benzyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
benzyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 464.51 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 150075580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).