2-[4-[1-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid

C25H24FN3O2S — CID 170795279

IUPAC2-[4-[1-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid
SMILESCC(Cc1cc(NCCc2ccc3sccc3c2F)ncn1)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C25H24FN3O2S/c1-16(18-4-2-17(3-5-18)13-24(30)31)12-20-14-23(29-15-28-20)27-10-8-19-6-7-22-21(25(19)26)9-11-32-22/h2-7,9,11,14-16H,8,10,12-13H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyWEAJJVGIAYNCAC-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.46
Rot. Bonds9

About 2-[4-[1-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid

2-[4-[1-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid (PubChem CID 170795279) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[4-[1-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid
PubChem CID170795279
Molecular FormulaC25H24FN3O2S
Molecular Weight449.55 g/mol
Exact Mass449.16
IUPAC Name2-[4-[1-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid
SMILESCC(Cc1cc(NCCc2ccc3sccc3c2F)ncn1)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C25H24FN3O2S/c1-16(18-4-2-17(3-5-18)13-24(30)31)12-20-14-23(29-15-28-20)27-10-8-19-6-7-22-21(25(19)26)9-11-32-22/h2-7,9,11,14-16H,8,10,12-13H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyWEAJJVGIAYNCAC-UHFFFAOYSA-N
XLogP5.46
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid (CID 170795279) is 2-[4-[1-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid is CC(Cc1cc(NCCc2ccc3sccc3c2F)ncn1)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[1-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid?
The InChIKey is WEAJJVGIAYNCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-16(18-4-2-17(3-5-18)13-24(30)31)12-20-14-23(29-15-28-20)27-10-8-19-6-7-22-21(25(19)26)9-11-32-22/h2-7,9,11,14-16H,8,10,12-13H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[4-[1-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid?
2-[4-[1-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid has a molecular weight of 449.55 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 170795279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).