4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropoxy)benzoic acid

C25H24FN3O3S — CID 135381459

IUPAC4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H24FN3O3S/c1-15(2)13-32-22-11-17(3-4-19(22)25(30)31)21-12-23(29-14-28-21)27-7-5-16-9-18-6-8-33-24(18)20(26)10-16/h3-4,6,8-12,14-15H,5,7,13H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyDCNSKVKDSVDHEX-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.89
Rot. Bonds9

About 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropoxy)benzoic acid

4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropoxy)benzoic acid (PubChem CID 135381459) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropoxy)benzoic acid.

Molecular Properties

Compound Name4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropoxy)benzoic acid
PubChem CID135381459
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Name4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropoxy)benzoic acid
SMILESCC(C)COc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H24FN3O3S/c1-15(2)13-32-22-11-17(3-4-19(22)25(30)31)21-12-23(29-14-28-21)27-7-5-16-9-18-6-8-33-24(18)20(26)10-16/h3-4,6,8-12,14-15H,5,7,13H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyDCNSKVKDSVDHEX-UHFFFAOYSA-N
XLogP5.89
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropoxy)benzoic acid?
The IUPAC name of 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropoxy)benzoic acid (CID 135381459) is 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropoxy)benzoic acid.
What is the SMILES notation for 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropoxy)benzoic acid?
The canonical SMILES for 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropoxy)benzoic acid is CC(C)COc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropoxy)benzoic acid?
The InChIKey is DCNSKVKDSVDHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-15(2)13-32-22-11-17(3-4-19(22)25(30)31)21-12-23(29-14-28-21)27-7-5-16-9-18-6-8-33-24(18)20(26)10-16/h3-4,6,8-12,14-15H,5,7,13H2,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropoxy)benzoic acid?
4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropoxy)benzoic acid has a molecular weight of 465.55 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropoxy)benzoic acid is sourced from PubChem (CID 135381459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).