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

C23H20FN3O3S — CID 135380387

IUPAC2-[4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]acetic acid
SMILESCOc1cc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)ccc1CC(=O)O
InChIInChI=1S/C23H20FN3O3S/c1-30-19-10-15(2-3-16(19)11-22(28)29)18-12-21(27-13-26-18)25-8-6-14-4-5-20-17(23(14)24)7-9-31-20/h2-5,7,9-10,12-13H,6,8,11H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyIWOCAFGNODRAFC-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.79
Rot. Bonds8

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

2-[4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]acetic acid (PubChem CID 135380387) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]acetic acid
PubChem CID135380387
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name2-[4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]acetic acid
SMILESCOc1cc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)ccc1CC(=O)O
InChIInChI=1S/C23H20FN3O3S/c1-30-19-10-15(2-3-16(19)11-22(28)29)18-12-21(27-13-26-18)25-8-6-14-4-5-20-17(23(14)24)7-9-31-20/h2-5,7,9-10,12-13H,6,8,11H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyIWOCAFGNODRAFC-UHFFFAOYSA-N
XLogP4.79
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]acetic acid?
The IUPAC name of 2-[4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]acetic acid (CID 135380387) is 2-[4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]acetic acid is COc1cc(-c2cc(NCCc3ccc4sccc4c3F)ncn2)ccc1CC(=O)O.
What is the InChIKey of 2-[4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]acetic acid?
The InChIKey is IWOCAFGNODRAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-30-19-10-15(2-3-16(19)11-22(28)29)18-12-21(27-13-26-18)25-8-6-14-4-5-20-17(23(14)24)7-9-31-20/h2-5,7,9-10,12-13H,6,8,11H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-[4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]acetic acid?
2-[4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]acetic acid has a molecular weight of 437.50 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[2-(4-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 135380387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).