[(1R,3S,5S)-3-methoxy-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid

C16H19F3N4O3S — CID 146636188

IUPAC[(1R,3S,5S)-3-methoxy-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid
SMILESCO[C@@H]1C[C@H](NC(=O)O)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1
InChIInChI=1S/C16H19F3N4O3S/c1-26-10-3-8(2-9(4-10)23-15(24)25)22-13-12-5-11(6-16(17,18)19)27-14(12)21-7-20-13/h5,7-10,23H,2-4,6H2,1H3,(H,24,25)(H,20,21,22)/t8-,9+,10-/m0/s1
InChIKeyPNXKZEYCICAMNC-AEJSXWLSSA-N
MW404.41 g/mol
LogP3.41
Rot. Bonds5

About [(1R,3S,5S)-3-methoxy-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid

[(1R,3S,5S)-3-methoxy-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid (PubChem CID 146636188) has the molecular formula C16H19F3N4O3S and a molecular weight of 404.41 g/mol. Its IUPAC name is [(1R,3S,5S)-3-methoxy-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,3S,5S)-3-methoxy-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid
PubChem CID146636188
Molecular FormulaC16H19F3N4O3S
Molecular Weight404.41 g/mol
Exact Mass404.11
IUPAC Name[(1R,3S,5S)-3-methoxy-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid
SMILESCO[C@@H]1C[C@H](NC(=O)O)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1
InChIInChI=1S/C16H19F3N4O3S/c1-26-10-3-8(2-9(4-10)23-15(24)25)22-13-12-5-11(6-16(17,18)19)27-14(12)21-7-20-13/h5,7-10,23H,2-4,6H2,1H3,(H,24,25)(H,20,21,22)/t8-,9+,10-/m0/s1
InChIKeyPNXKZEYCICAMNC-AEJSXWLSSA-N
XLogP3.41
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S)-3-methoxy-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [(1R,3S,5S)-3-methoxy-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid (CID 146636188) is [(1R,3S,5S)-3-methoxy-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,3S,5S)-3-methoxy-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [(1R,3S,5S)-3-methoxy-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid is CO[C@@H]1C[C@H](NC(=O)O)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1.
What is the InChIKey of [(1R,3S,5S)-3-methoxy-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is PNXKZEYCICAMNC-AEJSXWLSSA-N. The full InChI is InChI=1S/C16H19F3N4O3S/c1-26-10-3-8(2-9(4-10)23-15(24)25)22-13-12-5-11(6-16(17,18)19)27-14(12)21-7-20-13/h5,7-10,23H,2-4,6H2,1H3,(H,24,25)(H,20,21,22)/t8-,9+,10-/m0/s1.
What are the key properties of [(1R,3S,5S)-3-methoxy-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid?
[(1R,3S,5S)-3-methoxy-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 404.41 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S)-3-methoxy-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 146636188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).