2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride

C20H25ClFN7O2 — CID 67007755

IUPAC2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride
SMILESC[C@H](Nc1nc(Nc2cnccn2)cc(N(CCO)CCO)n1)c1ccc(F)cc1.Cl
InChIInChI=1S/C20H24FN7O2.ClH/c1-14(15-2-4-16(21)5-3-15)24-20-26-17(25-18-13-22-6-7-23-18)12-19(27-20)28(8-10-29)9-11-30;/h2-7,12-14,29-30H,8-11H2,1H3,(H2,23,24,25,26,27);1H/t14-;/m0./s1
InChIKeyCZOPSFCSUDWCST-UQKRIMTDSA-N
MW449.92 g/mol
LogP2.54
Rot. Bonds10

About 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride

2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride (PubChem CID 67007755) has the molecular formula C20H25ClFN7O2 and a molecular weight of 449.92 g/mol. Its IUPAC name is 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride
PubChem CID67007755
Molecular FormulaC20H25ClFN7O2
Molecular Weight449.92 g/mol
Exact Mass449.17
IUPAC Name2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride
SMILESC[C@H](Nc1nc(Nc2cnccn2)cc(N(CCO)CCO)n1)c1ccc(F)cc1.Cl
InChIInChI=1S/C20H24FN7O2.ClH/c1-14(15-2-4-16(21)5-3-15)24-20-26-17(25-18-13-22-6-7-23-18)12-19(27-20)28(8-10-29)9-11-30;/h2-7,12-14,29-30H,8-11H2,1H3,(H2,23,24,25,26,27);1H/t14-;/m0./s1
InChIKeyCZOPSFCSUDWCST-UQKRIMTDSA-N
XLogP2.54
TPSA119.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride?
The IUPAC name of 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride (CID 67007755) is 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride.
What is the SMILES notation for 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride?
The canonical SMILES for 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride is C[C@H](Nc1nc(Nc2cnccn2)cc(N(CCO)CCO)n1)c1ccc(F)cc1.Cl.
What is the InChIKey of 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride?
The InChIKey is CZOPSFCSUDWCST-UQKRIMTDSA-N. The full InChI is InChI=1S/C20H24FN7O2.ClH/c1-14(15-2-4-16(21)5-3-15)24-20-26-17(25-18-13-22-6-7-23-18)12-19(27-20)28(8-10-29)9-11-30;/h2-7,12-14,29-30H,8-11H2,1H3,(H2,23,24,25,26,27);1H/t14-;/m0./s1.
What are the key properties of 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride?
2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride has a molecular weight of 449.92 g/mol, XLogP of 2.54, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride is sourced from PubChem (CID 67007755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).