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

C17H21F3N6O3 — CID 171556842

IUPAC(2R,3R,4R,5S)-2-[[[(1R)-1-pyrimidin-2-ylethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESC[C@@H](NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ncccn1
InChIInChI=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+/m1/s1
InChIKeyVOOINSLXEFEZCR-YHXLARSLSA-N
MW414.39 g/mol
LogP0.54
Rot. Bonds6

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

(2R,3R,4R,5S)-2-[[[(1R)-1-pyrimidin-2-ylethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171556842) has the molecular formula C17H21F3N6O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[[(1R)-1-pyrimidin-2-ylethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[[[(1R)-1-pyrimidin-2-ylethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171556842
Molecular FormulaC17H21F3N6O3
Molecular Weight414.39 g/mol
Exact Mass414.16
IUPAC Name(2R,3R,4R,5S)-2-[[[(1R)-1-pyrimidin-2-ylethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESC[C@@H](NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ncccn1
InChIInChI=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+/m1/s1
InChIKeyVOOINSLXEFEZCR-YHXLARSLSA-N
XLogP0.54
TPSA125.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167408642
(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221554
(2R,3R,4R,5S)-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221991
(2R,3R,4R,5S)-2-[(pyrazin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167222181
(2R,3R,4R,5S)-2-(methoxymethyl)-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 171399942
Ethane;2-[(1-pyrimidin-2-ylethylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171556759
(2R,3R,4R,5S)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556834
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrimidine-5-carboxamide
CID 171556865
N-[(3aS,4R,7S,7aR)-2,2-dimethyl-4-[(1-pyrimidin-2-ylethylamino)methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171556948
(2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556973
(2R,3R,4R,5S)-2-[[5-(hydroxymethyl)pyrimidin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556982
N-[(3,4-dihydroxyoxan-2-yl)methyl]pyrimidine-5-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556994

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[[[(1R)-1-pyrimidin-2-ylethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[[[(1R)-1-pyrimidin-2-ylethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171556842) is (2R,3R,4R,5S)-2-[[[(1R)-1-pyrimidin-2-ylethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[[[(1R)-1-pyrimidin-2-ylethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[[[(1R)-1-pyrimidin-2-ylethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is C[C@@H](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-[[[(1R)-1-pyrimidin-2-ylethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is VOOINSLXEFEZCR-YHXLARSLSA-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+/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-[[[(1R)-1-pyrimidin-2-ylethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[[[(1R)-1-pyrimidin-2-ylethyl]amino]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-[[[(1R)-1-pyrimidin-2-ylethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171556842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).