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

C24H22FN3O3S — CID 135381613

IUPAC2-[2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)ccc1CC(=O)O
InChIInChI=1S/C24H22FN3O3S/c1-2-31-20-11-16(3-4-17(20)12-23(29)30)19-13-22(28-14-27-19)26-9-7-15-5-6-21-18(24(15)25)8-10-32-21/h3-6,8,10-11,13-14H,2,7,9,12H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyKMOJTRYMLJKSSI-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.18
Rot. Bonds9

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

2-[2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (PubChem CID 135381613) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
PubChem CID135381613
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC Name2-[2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)ccc1CC(=O)O
InChIInChI=1S/C24H22FN3O3S/c1-2-31-20-11-16(3-4-17(20)12-23(29)30)19-13-22(28-14-27-19)26-9-7-15-5-6-21-18(24(15)25)8-10-32-21/h3-6,8,10-11,13-14H,2,7,9,12H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyKMOJTRYMLJKSSI-UHFFFAOYSA-N
XLogP5.18
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid (CID 135381613) is 2-[2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is CCOc1cc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)ccc1CC(=O)O.
What is the InChIKey of 2-[2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
The InChIKey is KMOJTRYMLJKSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-2-31-20-11-16(3-4-17(20)12-23(29)30)19-13-22(28-14-27-19)26-9-7-15-5-6-21-18(24(15)25)8-10-32-21/h3-6,8,10-11,13-14H,2,7,9,12H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-[2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid?
2-[2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid has a molecular weight of 451.52 g/mol, XLogP of 5.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 135381613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).