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

C22H29F3N6O3 — CID 177015847

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

(2R,3R,4R)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol (PubChem CID 177015847) has the molecular formula C22H29F3N6O3 and a molecular weight of 482.51 g/mol. Its IUPAC name is (2R,3R,4R)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
• PubChem CID: 177015847
• Molecular Formula: C22H29F3N6O3
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.23
• IUPAC Name: (2R,3R,4R)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
• SMILES: CC(C)Cc1cnc([C@H](C)NC[C@H]2OCC(/C=N/c3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1
• InChI: InChI=1S/C22H29F3N6O3/c1-12(2)4-14-5-29-21(30-6-14)13(3)27-8-16-20(33)19(32)15(11-34-16)7-28-18-10-26-9-17(31-18)22(23,24)25/h5-7,9-10,12-13,15-16,19-20,27,32-33H,4,8,11H2,1-3H3/b28-7+/t13-,15?,16+,19+,20-/m0/s1
• InChIKey: KJMHYYPXWOLVDB-VQQGDIQUSA-N
• XLogP: 2.27
• TPSA: 125.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4R)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol (CID 177015847) is (2R,3R,4R)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol.

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

The canonical SMILES for (2R,3R,4R)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol is CC(C)Cc1cnc([C@H](C)NC[C@H]2OCC(/C=N/c3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1.

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

The InChIKey is KJMHYYPXWOLVDB-VQQGDIQUSA-N. The full InChI is InChI=1S/C22H29F3N6O3/c1-12(2)4-14-5-29-21(30-6-14)13(3)27-8-16-20(33)19(32)15(11-34-16)7-28-18-10-26-9-17(31-18)22(23,24)25/h5-7,9-10,12-13,15-16,19-20,27,32-33H,4,8,11H2,1-3H3/b28-7+/t13-,15?,16+,19+,20-/m0/s1.

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

(2R,3R,4R)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol has a molecular weight of 482.51 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol is sourced from PubChem (CID 177015847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).