2-[4-[1-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid

C25H24FN3O2S — CID 170795280

IUPAC2-[4-[1-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid
SMILESCC(Cc1cc(NCCc2cc(F)c3sccc3c2)ncn1)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C25H24FN3O2S/c1-16(19-4-2-17(3-5-19)13-24(30)31)10-21-14-23(29-15-28-21)27-8-6-18-11-20-7-9-32-25(20)22(26)12-18/h2-5,7,9,11-12,14-16H,6,8,10,13H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyIAJMAYFUYYFHHA-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.46
Rot. Bonds9

About 2-[4-[1-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid

2-[4-[1-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid (PubChem CID 170795280) has the molecular formula C25H24FN3O2S and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[4-[1-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid
PubChem CID170795280
Molecular FormulaC25H24FN3O2S
Molecular Weight449.55 g/mol
Exact Mass449.16
IUPAC Name2-[4-[1-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid
SMILESCC(Cc1cc(NCCc2cc(F)c3sccc3c2)ncn1)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C25H24FN3O2S/c1-16(19-4-2-17(3-5-19)13-24(30)31)10-21-14-23(29-15-28-21)27-8-6-18-11-20-7-9-32-25(20)22(26)12-18/h2-5,7,9,11-12,14-16H,6,8,10,13H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyIAJMAYFUYYFHHA-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-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid (CID 170795280) is 2-[4-[1-[6-[2-(7-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-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid is CC(Cc1cc(NCCc2cc(F)c3sccc3c2)ncn1)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[1-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid?
The InChIKey is IAJMAYFUYYFHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2S/c1-16(19-4-2-17(3-5-19)13-24(30)31)10-21-14-23(29-15-28-21)27-8-6-18-11-20-7-9-32-25(20)22(26)12-18/h2-5,7,9,11-12,14-16H,6,8,10,13H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[4-[1-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid?
2-[4-[1-[6-[2-(7-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-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]propan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 170795280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).