(3S,4R,5R,6S)-6-(5-propan-2-ylpyrimidin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C17H20F3N5O3 — CID 171558002

About (3S,4R,5R,6S)-6-(5-propan-2-ylpyrimidin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(3S,4R,5R,6S)-6-(5-propan-2-ylpyrimidin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171558002) has the molecular formula C17H20F3N5O3 and a molecular weight of 399.37 g/mol. Its IUPAC name is (3S,4R,5R,6S)-6-(5-propan-2-ylpyrimidin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

• Compound Name: (3S,4R,5R,6S)-6-(5-propan-2-ylpyrimidin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
• PubChem CID: 171558002
• Molecular Formula: C17H20F3N5O3
• Molecular Weight: 399.37 g/mol
• Exact Mass: 399.15
• IUPAC Name: (3S,4R,5R,6S)-6-(5-propan-2-ylpyrimidin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
• SMILES: CC(C)c1cnc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)nc1
• InChI: InChI=1S/C17H20F3N5O3/c1-8(2)9-3-22-16(23-4-9)15-13(14(27)10(26)7-28-15)25-12-6-21-5-11(24-12)17(18,19)20/h3-6,8,10,13-15,26-27H,7H2,1-2H3,(H,24,25)/t10-,13+,14-,15-/m0/s1
• InChIKey: UZBCERFKOWRRDG-PUPMMZHASA-N
• XLogP: 1.68
• TPSA: 113.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.37
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S,4R,5R,6S)-6-(5-propan-2-ylpyrimidin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171558002) is (3S,4R,5R,6S)-6-(5-propan-2-ylpyrimidin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

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

The canonical SMILES for (3S,4R,5R,6S)-6-(5-propan-2-ylpyrimidin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CC(C)c1cnc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)nc1.

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

The InChIKey is UZBCERFKOWRRDG-PUPMMZHASA-N. The full InChI is InChI=1S/C17H20F3N5O3/c1-8(2)9-3-22-16(23-4-9)15-13(14(27)10(26)7-28-15)25-12-6-21-5-11(24-12)17(18,19)20/h3-6,8,10,13-15,26-27H,7H2,1-2H3,(H,24,25)/t10-,13+,14-,15-/m0/s1.

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

(3S,4R,5R,6S)-6-(5-propan-2-ylpyrimidin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 399.37 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R,6S)-6-(5-propan-2-ylpyrimidin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).