tert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate

C19H23F5N4O2S — CID 146669555

IUPACtert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)CC(F)(F)C1
InChIInChI=1S/C19H23F5N4O2S/c1-17(2,3)30-16(29)28-11-4-10(6-18(20,21)7-11)27-14-13-5-12(8-19(22,23)24)31-15(13)26-9-25-14/h5,9-11H,4,6-8H2,1-3H3,(H,28,29)(H,25,26,27)/t10-,11+/m0/s1
InChIKeyUWOMVYLUWAOTJP-WDEREUQCSA-N
MW466.48 g/mol
LogP5.29
Rot. Bonds4

About tert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 146669555) has the molecular formula C19H23F5N4O2S and a molecular weight of 466.48 g/mol. Its IUPAC name is tert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
PubChem CID146669555
Molecular FormulaC19H23F5N4O2S
Molecular Weight466.48 g/mol
Exact Mass466.15
IUPAC Nametert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)CC(F)(F)C1
InChIInChI=1S/C19H23F5N4O2S/c1-17(2,3)30-16(29)28-11-4-10(6-18(20,21)7-11)27-14-13-5-12(8-19(22,23)24)31-15(13)26-9-25-14/h5,9-11H,4,6-8H2,1-3H3,(H,28,29)(H,25,26,27)/t10-,11+/m0/s1
InChIKeyUWOMVYLUWAOTJP-WDEREUQCSA-N
XLogP5.29
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate (CID 146669555) is tert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)CC(F)(F)C1.
What is the InChIKey of tert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is UWOMVYLUWAOTJP-WDEREUQCSA-N. The full InChI is InChI=1S/C19H23F5N4O2S/c1-17(2,3)30-16(29)28-11-4-10(6-18(20,21)7-11)27-14-13-5-12(8-19(22,23)24)31-15(13)26-9-25-14/h5,9-11H,4,6-8H2,1-3H3,(H,28,29)(H,25,26,27)/t10-,11+/m0/s1.
What are the key properties of tert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 466.48 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 146669555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).