(2R,3R,4S,5S)-2-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

C20H24F3N5O4 — CID 171556605

IUPAC(2R,3R,4S,5S)-2-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCN(c2cncnc2)CC1
InChIInChI=1S/C20H24F3N5O4/c21-20(22,23)16-2-1-3-17(26-16)32-15-11-31-14(18(29)19(15)30)10-27-4-6-28(7-5-27)13-8-24-12-25-9-13/h1-3,8-9,12,14-15,18-19,29-30H,4-7,10-11H2/t14-,15+,18+,19-/m1/s1
InChIKeyFWJSRCBYHQWTRS-LVFSCSRESA-N
MW455.44 g/mol
LogP0.58
Rot. Bonds5

About (2R,3R,4S,5S)-2-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

(2R,3R,4S,5S)-2-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171556605) has the molecular formula C20H24F3N5O4 and a molecular weight of 455.44 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171556605
Molecular FormulaC20H24F3N5O4
Molecular Weight455.44 g/mol
Exact Mass455.18
IUPAC Name(2R,3R,4S,5S)-2-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCN(c2cncnc2)CC1
InChIInChI=1S/C20H24F3N5O4/c21-20(22,23)16-2-1-3-17(26-16)32-15-11-31-14(18(29)19(15)30)10-27-4-6-28(7-5-27)13-8-24-12-25-9-13/h1-3,8-9,12,14-15,18-19,29-30H,4-7,10-11H2/t14-,15+,18+,19-/m1/s1
InChIKeyFWJSRCBYHQWTRS-LVFSCSRESA-N
XLogP0.58
TPSA104.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5S)-2-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

(3S)-N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide
CID 57495298
6-(6-methoxy-5-trifluoromethyl-pyridin-3-yl)-4-((S)-1-pyrimidin-2-yl-pyrrolidin-3-yloxy)-5,6,7,8-tetrahydro-pyrido[4,3-d]pyrimidine
CID 57495352
(4-hydroxypiperidin-1-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone
CID 57495358
US10196391, Example 94
CID 121456042
(S)-(6-(pyrimidin-2-yl)-3-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)pyridin-2-yl)methanol
CID 156815420
1-(4-Fluorophenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
CID 2795665
2-[6-[(2-Fluoro-3-pyridinyl)oxymethyl]-2-piperazin-1-ylpyrimidin-4-yl]oxyethanol
CID 177661949
(4-hydroxypiperidin-1-yl)-[3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone
CID 56650876
N-(2-hydroxyethyl)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-N-methylpyrrolidine-1-carboxamide
CID 56650877
6-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-2-morpholin-4-yl-N-[6-(oxan-4-yloxy)pyridin-3-yl]pyrimidin-4-amine
CID 59507454
6-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-2-morpholin-4-yl-N-[6-(oxolan-3-yloxy)pyridin-3-yl]pyrimidin-4-amine
CID 59507567
5-[2-Morpholin-4-yl-6-(oxan-4-yloxy)pyrimidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 59507680

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171556605) is (2R,3R,4S,5S)-2-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Oc2cccc(C(F)(F)F)n2)CO[C@@H]1CN1CCN(c2cncnc2)CC1.
What is the InChIKey of (2R,3R,4S,5S)-2-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is FWJSRCBYHQWTRS-LVFSCSRESA-N. The full InChI is InChI=1S/C20H24F3N5O4/c21-20(22,23)16-2-1-3-17(26-16)32-15-11-31-14(18(29)19(15)30)10-27-4-6-28(7-5-27)13-8-24-12-25-9-13/h1-3,8-9,12,14-15,18-19,29-30H,4-7,10-11H2/t14-,15+,18+,19-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2R,3R,4S,5S)-2-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 455.44 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[(4-pyrimidin-5-ylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171556605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).