(2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C17H21F3N6O3 — CID 171556973

About (2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171556973) has the molecular formula C17H21F3N6O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
• PubChem CID: 171556973
• Molecular Formula: C17H21F3N6O3
• Molecular Weight: 414.39 g/mol
• Exact Mass: 414.16
• IUPAC Name: (2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
• SMILES: CC(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ncccn1
• InChI: InChI=1S/C17H21F3N6O3/c1-9(16-22-3-2-4-23-16)24-5-11-15(28)14(27)10(8-29-11)25-13-7-21-6-12(26-13)17(18,19)20/h2-4,6-7,9-11,14-15,24,27-28H,5,8H2,1H3,(H,25,26)/t9?,10-,11+,14+,15-/m0/s1
• InChIKey: VOOINSLXEFEZCR-JFOXEXJMSA-N
• XLogP: 0.54
• TPSA: 125.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.39
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?

The IUPAC name of (2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171556973) is (2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

What is the SMILES notation for (2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?

The canonical SMILES for (2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CC(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ncccn1.

What is the InChIKey of (2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?

The InChIKey is VOOINSLXEFEZCR-JFOXEXJMSA-N. The full InChI is InChI=1S/C17H21F3N6O3/c1-9(16-22-3-2-4-23-16)24-5-11-15(28)14(27)10(8-29-11)25-13-7-21-6-12(26-13)17(18,19)20/h2-4,6-7,9-11,14-15,24,27-28H,5,8H2,1H3,(H,25,26)/t9?,10-,11+,14+,15-/m0/s1.

What are the key properties of (2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?

(2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 414.39 g/mol, XLogP of 0.54, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171556973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).