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

C21H34F3N5O3 — CID 177015175

IUPAC(2R,3R,4R,5S)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
SMILESCCCC(C)CN1CCN(C[C@H]2OC[C@H](Nc3ccnc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C21H34F3N5O3/c1-3-4-14(2)11-28-7-9-29(10-8-28)12-16-19(31)18(30)15(13-32-16)26-17-5-6-25-20(27-17)21(22,23)24/h5-6,14-16,18-19,30-31H,3-4,7-13H2,1-2H3,(H,25,26,27)/t14?,15-,16+,18+,19-/m0/s1
InChIKeyUXYJIOATFQLKIW-FYRXFTQWSA-N
MW461.53 g/mol
LogP1.45
Rot. Bonds8

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

(2R,3R,4R,5S)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol (PubChem CID 177015175) has the molecular formula C21H34F3N5O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
PubChem CID177015175
Molecular FormulaC21H34F3N5O3
Molecular Weight461.53 g/mol
Exact Mass461.26
IUPAC Name(2R,3R,4R,5S)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
SMILESCCCC(C)CN1CCN(C[C@H]2OC[C@H](Nc3ccnc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C21H34F3N5O3/c1-3-4-14(2)11-28-7-9-29(10-8-28)12-16-19(31)18(30)15(13-32-16)26-17-5-6-25-20(27-17)21(22,23)24/h5-6,14-16,18-19,30-31H,3-4,7-13H2,1-2H3,(H,25,26,27)/t14?,15-,16+,18+,19-/m0/s1
InChIKeyUXYJIOATFQLKIW-FYRXFTQWSA-N
XLogP1.45
TPSA93.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4R,5S)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]-5-[[2-(trifluoromethyl)pyrimidin-4-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
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 28961601
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 28961603
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
CID 28961612
[5-Methyl-4-[2-[6-(trifluoromethyl)-1,8a-dihydroimidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholin-2-yl]methanol
CID 153330827
(3R,4R,5S)-2-[4-[3-(cyclopentylmethyl)cyclopentyl]cyclohexyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167221272
(3R,4R,5S)-2-[3-[(4-cyclopentylcyclohexyl)methyl]cyclopentyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol
CID 167221293
(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
(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
(2R,3R,4R,5S)-2-[(1-pyrimidin-2-ylethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556973

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol (CID 177015175) is (2R,3R,4R,5S)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol is CCCC(C)CN1CCN(C[C@H]2OC[C@H](Nc3ccnc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1.
What is the InChIKey of (2R,3R,4R,5S)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
The InChIKey is UXYJIOATFQLKIW-FYRXFTQWSA-N. The full InChI is InChI=1S/C21H34F3N5O3/c1-3-4-14(2)11-28-7-9-29(10-8-28)12-16-19(31)18(30)15(13-32-16)26-17-5-6-25-20(27-17)21(22,23)24/h5-6,14-16,18-19,30-31H,3-4,7-13H2,1-2H3,(H,25,26,27)/t14?,15-,16+,18+,19-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol has a molecular weight of 461.53 g/mol, XLogP of 1.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[[4-(2-methylpentyl)piperazin-1-yl]methyl]-5-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 177015175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).