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

C21H29F3N6O3 — CID 176953580

IUPAC(2R,3R,4R,5S)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC(C)Cc1cnc([C@H](C)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1
InChIInChI=1S/C21H29F3N6O3/c1-11(2)4-13-5-27-20(28-6-13)12(3)26-7-15-19(32)18(31)14(10-33-15)29-17-9-25-8-16(30-17)21(22,23)24/h5-6,8-9,11-12,14-15,18-19,26,31-32H,4,7,10H2,1-3H3,(H,29,30)/t12-,14-,15+,18+,19-/m0/s1
InChIKeyQBASPHRTNVCDMR-DRLYGMLMSA-N
MW470.50 g/mol
LogP1.74
Rot. Bonds8

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

(2R,3R,4R,5S)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 176953580) has the molecular formula C21H29F3N6O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID176953580
Molecular FormulaC21H29F3N6O3
Molecular Weight470.50 g/mol
Exact Mass470.23
IUPAC Name(2R,3R,4R,5S)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC(C)Cc1cnc([C@H](C)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1
InChIInChI=1S/C21H29F3N6O3/c1-11(2)4-13-5-27-20(28-6-13)12(3)26-7-15-19(32)18(31)14(10-33-15)29-17-9-25-8-16(30-17)21(22,23)24/h5-6,8-9,11-12,14-15,18-19,26,31-32H,4,7,10H2,1-3H3,(H,29,30)/t12-,14-,15+,18+,19-/m0/s1
InChIKeyQBASPHRTNVCDMR-DRLYGMLMSA-N
XLogP1.74
TPSA125.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

(3S,4R,5R,6R)-6-(2-methylpyrimidin-5-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556567
5-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrimidine-2-carboxylic acid
CID 171556706
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
(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
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrimidine-5-carboxamide
CID 171556865
(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
(2R,3R,4R)-2-[(pyrimidin-2-ylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 171557141
2-[(1-Pyrimidin-2-ylethylamino)methyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171557156
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carboxamide
CID 171557296
N-[(3,4-dihydroxyoxan-2-yl)methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-carboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171557396

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 176953580) is (2R,3R,4R,5S)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CC(C)Cc1cnc([C@H](C)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nc1.
What is the InChIKey of (2R,3R,4R,5S)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is QBASPHRTNVCDMR-DRLYGMLMSA-N. The full InChI is InChI=1S/C21H29F3N6O3/c1-11(2)4-13-5-27-20(28-6-13)12(3)26-7-15-19(32)18(31)14(10-33-15)29-17-9-25-8-16(30-17)21(22,23)24/h5-6,8-9,11-12,14-15,18-19,26,31-32H,4,7,10H2,1-3H3,(H,29,30)/t12-,14-,15+,18+,19-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 470.50 g/mol, XLogP of 1.74, 8 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-[[[(1S)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 176953580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).