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

C25H24FN3O3S — CID 135380117

IUPAC2-butoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCCCOc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H24FN3O3S/c1-2-3-9-32-22-13-17(4-5-19(22)25(30)31)21-14-23(29-15-28-21)27-8-6-16-11-18-7-10-33-24(18)20(26)12-16/h4-5,7,10-15H,2-3,6,8-9H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyCNNIMQRCDWTLNO-UHFFFAOYSA-N
MW465.55 g/mol
LogP6.03
Rot. Bonds10

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

2-butoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (PubChem CID 135380117) has the molecular formula C25H24FN3O3S and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-butoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-butoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
PubChem CID135380117
Molecular FormulaC25H24FN3O3S
Molecular Weight465.55 g/mol
Exact Mass465.15
IUPAC Name2-butoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
SMILESCCCCOc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1C(=O)O
InChIInChI=1S/C25H24FN3O3S/c1-2-3-9-32-22-13-17(4-5-19(22)25(30)31)21-14-23(29-15-28-21)27-8-6-16-11-18-7-10-33-24(18)20(26)12-16/h4-5,7,10-15H,2-3,6,8-9H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyCNNIMQRCDWTLNO-UHFFFAOYSA-N
XLogP6.03
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-butoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid (CID 135380117) is 2-butoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-butoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-butoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is CCCCOc1cc(-c2cc(NCCc3cc(F)c4sccc4c3)ncn2)ccc1C(=O)O.
What is the InChIKey of 2-butoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
The InChIKey is CNNIMQRCDWTLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3S/c1-2-3-9-32-22-13-17(4-5-19(22)25(30)31)21-14-23(29-15-28-21)27-8-6-16-11-18-7-10-33-24(18)20(26)12-16/h4-5,7,10-15H,2-3,6,8-9H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-butoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid?
2-butoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid has a molecular weight of 465.55 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-[6-[2-(7-fluoro-1-benzothiophen-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 135380117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).