2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride

C19H20ClFN4O2S2 — CID 67398031

IUPAC2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
SMILESCC(C)(Sc1nc(CCNc2ncc(-c3ccc(F)cc3)cn2)cs1)C(=O)O.Cl
InChIInChI=1S/C19H19FN4O2S2.ClH/c1-19(2,16(25)26)28-18-24-15(11-27-18)7-8-21-17-22-9-13(10-23-17)12-3-5-14(20)6-4-12;/h3-6,9-11H,7-8H2,1-2H3,(H,25,26)(H,21,22,23);1H
InChIKeyNJBWXIZYXXULGU-UHFFFAOYSA-N
MW454.98 g/mol
LogP4.77
Rot. Bonds8

About 2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride

2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride (PubChem CID 67398031) has the molecular formula C19H20ClFN4O2S2 and a molecular weight of 454.98 g/mol. Its IUPAC name is 2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
PubChem CID67398031
Molecular FormulaC19H20ClFN4O2S2
Molecular Weight454.98 g/mol
Exact Mass454.07
IUPAC Name2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
SMILESCC(C)(Sc1nc(CCNc2ncc(-c3ccc(F)cc3)cn2)cs1)C(=O)O.Cl
InChIInChI=1S/C19H19FN4O2S2.ClH/c1-19(2,16(25)26)28-18-24-15(11-27-18)7-8-21-17-22-9-13(10-23-17)12-3-5-14(20)6-4-12;/h3-6,9-11H,7-8H2,1-2H3,(H,25,26)(H,21,22,23);1H
InChIKeyNJBWXIZYXXULGU-UHFFFAOYSA-N
XLogP4.77
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?
The IUPAC name of 2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride (CID 67398031) is 2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride.
What is the SMILES notation for 2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?
The canonical SMILES for 2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride is CC(C)(Sc1nc(CCNc2ncc(-c3ccc(F)cc3)cn2)cs1)C(=O)O.Cl.
What is the InChIKey of 2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?
The InChIKey is NJBWXIZYXXULGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2S2.ClH/c1-19(2,16(25)26)28-18-24-15(11-27-18)7-8-21-17-22-9-13(10-23-17)12-3-5-14(20)6-4-12;/h3-6,9-11H,7-8H2,1-2H3,(H,25,26)(H,21,22,23);1H.
What are the key properties of 2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?
2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride has a molecular weight of 454.98 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride is sourced from PubChem (CID 67398031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).