(3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C19H24F3N7O4 — CID 171558348

IUPAC(3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)COC(COc2cnc(N3CCNCC3)cn2)[C@@H]1O
InChIInChI=1S/C19H24F3N7O4/c20-19(21,22)13-5-24-6-14(28-13)27-11-9-32-12(18(31)17(11)30)10-33-16-8-25-15(7-26-16)29-3-1-23-2-4-29/h5-8,11-12,17-18,23,30-31H,1-4,9-10H2,(H,27,28)/t11-,12?,17+,18-/m0/s1
InChIKeyBSCCGBZWGGKKON-UJLZAEHYSA-N
MW471.44 g/mol
LogP-0.32
Rot. Bonds6

About (3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171558348) has the molecular formula C19H24F3N7O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is (3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171558348
Molecular FormulaC19H24F3N7O4
Molecular Weight471.44 g/mol
Exact Mass471.18
IUPAC Name(3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)COC(COc2cnc(N3CCNCC3)cn2)[C@@H]1O
InChIInChI=1S/C19H24F3N7O4/c20-19(21,22)13-5-24-6-14(28-13)27-11-9-32-12(18(31)17(11)30)10-33-16-8-25-15(7-26-16)29-3-1-23-2-4-29/h5-8,11-12,17-18,23,30-31H,1-4,9-10H2,(H,27,28)/t11-,12?,17+,18-/m0/s1
InChIKeyBSCCGBZWGGKKON-UJLZAEHYSA-N
XLogP-0.32
TPSA137.78 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.44
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-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-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221665
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167408590
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221498
(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-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221736
(2R,3R,4R,5S)-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221754
(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-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167447905
(2R,3R,4R,5R)-2-(methoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167448058
Ethane;2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167448068
(2R,3R,4R,5S)-2-(methoxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167448126

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171558348) is (3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)COC(COc2cnc(N3CCNCC3)cn2)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is BSCCGBZWGGKKON-UJLZAEHYSA-N. The full InChI is InChI=1S/C19H24F3N7O4/c20-19(21,22)13-5-24-6-14(28-13)27-11-9-32-12(18(31)17(11)30)10-33-16-8-25-15(7-26-16)29-3-1-23-2-4-29/h5-8,11-12,17-18,23,30-31H,1-4,9-10H2,(H,27,28)/t11-,12?,17+,18-/m0/s1.
What are the key properties of (3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 471.44 g/mol, XLogP of -0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).