[(1R,2S,3R,4S)-2,3-dihydroxy-4-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamic acid

C15H17F3N4O4S — CID 166782935

IUPAC[(1R,2S,3R,4S)-2,3-dihydroxy-4-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamic acid
SMILESCN(c1ncnc2sc(CC(F)(F)F)cc12)[C@H]1C[C@@H](NC(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H17F3N4O4S/c1-22(9-3-8(21-14(25)26)10(23)11(9)24)12-7-2-6(4-15(16,17)18)27-13(7)20-5-19-12/h2,5,8-11,21,23-24H,3-4H2,1H3,(H,25,26)/t8-,9+,10+,11-/m1/s1
InChIKeyYWYHIZBKPOXBIU-VPOLOUISSA-N
MW406.39 g/mol
LogP1.36
Rot. Bonds4

About [(1R,2S,3R,4S)-2,3-dihydroxy-4-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamic acid

[(1R,2S,3R,4S)-2,3-dihydroxy-4-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamic acid (PubChem CID 166782935) has the molecular formula C15H17F3N4O4S and a molecular weight of 406.39 g/mol. Its IUPAC name is [(1R,2S,3R,4S)-2,3-dihydroxy-4-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamic acid.

Molecular Properties

Compound Name[(1R,2S,3R,4S)-2,3-dihydroxy-4-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamic acid
PubChem CID166782935
Molecular FormulaC15H17F3N4O4S
Molecular Weight406.39 g/mol
Exact Mass406.09
IUPAC Name[(1R,2S,3R,4S)-2,3-dihydroxy-4-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamic acid
SMILESCN(c1ncnc2sc(CC(F)(F)F)cc12)[C@H]1C[C@@H](NC(=O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H17F3N4O4S/c1-22(9-3-8(21-14(25)26)10(23)11(9)24)12-7-2-6(4-15(16,17)18)27-13(7)20-5-19-12/h2,5,8-11,21,23-24H,3-4H2,1H3,(H,25,26)/t8-,9+,10+,11-/m1/s1
InChIKeyYWYHIZBKPOXBIU-VPOLOUISSA-N
XLogP1.36
TPSA118.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1R,2S,3R,4S)-2,3-dihydroxy-4-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S)-2,3-dihydroxy-4-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamic acid?
The IUPAC name of [(1R,2S,3R,4S)-2,3-dihydroxy-4-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamic acid (CID 166782935) is [(1R,2S,3R,4S)-2,3-dihydroxy-4-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamic acid.
What is the SMILES notation for [(1R,2S,3R,4S)-2,3-dihydroxy-4-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamic acid?
The canonical SMILES for [(1R,2S,3R,4S)-2,3-dihydroxy-4-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamic acid is CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@H]1C[C@@H](NC(=O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2S,3R,4S)-2,3-dihydroxy-4-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamic acid?
The InChIKey is YWYHIZBKPOXBIU-VPOLOUISSA-N. The full InChI is InChI=1S/C15H17F3N4O4S/c1-22(9-3-8(21-14(25)26)10(23)11(9)24)12-7-2-6(4-15(16,17)18)27-13(7)20-5-19-12/h2,5,8-11,21,23-24H,3-4H2,1H3,(H,25,26)/t8-,9+,10+,11-/m1/s1.
What are the key properties of [(1R,2S,3R,4S)-2,3-dihydroxy-4-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamic acid?
[(1R,2S,3R,4S)-2,3-dihydroxy-4-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamic acid has a molecular weight of 406.39 g/mol, XLogP of 1.36, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S)-2,3-dihydroxy-4-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamic acid is sourced from PubChem (CID 166782935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).