2-[[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride

C22H27ClFN5O2 — CID 159266398

IUPAC2-[[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride
SMILESC[C@H](Cc1nc(Cc2cnccn2)cc(N(CCO)CCO)n1)c1ccc(F)cc1.Cl
InChIInChI=1S/C22H26FN5O2.ClH/c1-16(17-2-4-18(23)5-3-17)12-21-26-19(13-20-15-24-6-7-25-20)14-22(27-21)28(8-10-29)9-11-30;/h2-7,14-16,29-30H,8-13H2,1H3;1H/t16-;/m1./s1
InChIKeyOIFHDFRDJSIRRV-PKLMIRHRSA-N
MW447.94 g/mol
LogP2.56
Rot. Bonds10

About 2-[[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride

2-[[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride (PubChem CID 159266398) has the molecular formula C22H27ClFN5O2 and a molecular weight of 447.94 g/mol. Its IUPAC name is 2-[[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride
PubChem CID159266398
Molecular FormulaC22H27ClFN5O2
Molecular Weight447.94 g/mol
Exact Mass447.18
IUPAC Name2-[[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride
SMILESC[C@H](Cc1nc(Cc2cnccn2)cc(N(CCO)CCO)n1)c1ccc(F)cc1.Cl
InChIInChI=1S/C22H26FN5O2.ClH/c1-16(17-2-4-18(23)5-3-17)12-21-26-19(13-20-15-24-6-7-25-20)14-22(27-21)28(8-10-29)9-11-30;/h2-7,14-16,29-30H,8-13H2,1H3;1H/t16-;/m1./s1
InChIKeyOIFHDFRDJSIRRV-PKLMIRHRSA-N
XLogP2.56
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4S)-1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 58521641
5-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-2-methoxy-1,3-thiazole
CID 58521771
2-[(2R)-2-(4-fluorophenyl)propyl]-4-(3-methoxyazetidin-1-yl)-6-(pyrazin-2-ylmethyl)pyrimidine;hydrochloride
CID 157197732
N-[2-[[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 58521681
1-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)-4-pyridinyl]ethanone;hydrochloride
CID 162101229
5-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyridine-3-carboxamide
CID 58521688
5-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]pyridine-2-carbonitrile
CID 58521805
(Z)-but-2-enedioic acid;2-[(2R)-2-(4-fluorophenyl)propyl]-4-(pyrazin-2-ylmethyl)-6-(1H-pyrazol-4-yl)pyrimidine
CID 169424603
2-[(2R)-2-(4-fluorophenyl)propyl]-N-(3-hydroxypropyl)-6-(pyrazin-2-ylmethyl)pyridine-4-carboxamide
CID 58521701
N-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)-4-pyridinyl]pyrazin-2-amine
CID 58521777
N-[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)-4-pyridinyl]pyrimidin-2-amine
CID 58521779
2-[[6-[(2R)-2-(4-fluorophenyl)propyl]-4-(1H-pyrazol-4-yl)-2-pyridinyl]methyl]pyrazine;methane;hydrochloride
CID 159656023

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride?
The IUPAC name of 2-[[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride (CID 159266398) is 2-[[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride.
What is the SMILES notation for 2-[[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride?
The canonical SMILES for 2-[[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride is C[C@H](Cc1nc(Cc2cnccn2)cc(N(CCO)CCO)n1)c1ccc(F)cc1.Cl.
What is the InChIKey of 2-[[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride?
The InChIKey is OIFHDFRDJSIRRV-PKLMIRHRSA-N. The full InChI is InChI=1S/C22H26FN5O2.ClH/c1-16(17-2-4-18(23)5-3-17)12-21-26-19(13-20-15-24-6-7-25-20)14-22(27-21)28(8-10-29)9-11-30;/h2-7,14-16,29-30H,8-13H2,1H3;1H/t16-;/m1./s1.
What are the key properties of 2-[[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride?
2-[[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride has a molecular weight of 447.94 g/mol, XLogP of 2.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2R)-2-(4-fluorophenyl)propyl]-6-(pyrazin-2-ylmethyl)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride is sourced from PubChem (CID 159266398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).