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

C16H24F3N5O3 — CID 167221991

IUPAC(2R,3R,4R,5S)-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCN1CCN(C[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C16H24F3N5O3/c1-23-2-4-24(5-3-23)8-11-15(26)14(25)10(9-27-11)21-13-7-20-6-12(22-13)16(17,18)19/h6-7,10-11,14-15,25-26H,2-5,8-9H2,1H3,(H,21,22)/t10-,11+,14+,15-/m0/s1
InChIKeySMKPCKUDSAOWMW-DRABBMOASA-N
MW391.39 g/mol
LogP-0.36
Rot. Bonds4

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

(2R,3R,4R,5S)-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221991) has the molecular formula C16H24F3N5O3 and a molecular weight of 391.39 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167221991
Molecular FormulaC16H24F3N5O3
Molecular Weight391.39 g/mol
Exact Mass391.18
IUPAC Name(2R,3R,4R,5S)-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCN1CCN(C[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C16H24F3N5O3/c1-23-2-4-24(5-3-23)8-11-15(26)14(25)10(9-27-11)21-13-7-20-6-12(22-13)16(17,18)19/h6-7,10-11,14-15,25-26H,2-5,8-9H2,1H3,(H,21,22)/t10-,11+,14+,15-/m0/s1
InChIKeySMKPCKUDSAOWMW-DRABBMOASA-N
XLogP-0.36
TPSA93.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167221991) is (2R,3R,4R,5S)-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CN1CCN(C[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1.
What is the InChIKey of (2R,3R,4R,5S)-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is SMKPCKUDSAOWMW-DRABBMOASA-N. The full InChI is InChI=1S/C16H24F3N5O3/c1-23-2-4-24(5-3-23)8-11-15(26)14(25)10(9-27-11)21-13-7-20-6-12(22-13)16(17,18)19/h6-7,10-11,14-15,25-26H,2-5,8-9H2,1H3,(H,21,22)/t10-,11+,14+,15-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 391.39 g/mol, XLogP of -0.36, 4 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-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).