4-[6-[2-(5-fluoronaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid

C24H20FN3O2S — CID 135380552

IUPAC4-[6-[2-(5-fluoronaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCSc1cc(-c2cc(NCCc3cccc4c(F)cccc34)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H20FN3O2S/c1-31-22-12-16(8-9-19(22)24(29)30)21-13-23(28-14-27-21)26-11-10-15-4-2-6-18-17(15)5-3-7-20(18)25/h2-9,12-14H,10-11H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyQYOJSSGERNHRQP-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.51
Rot. Bonds7

About 4-[6-[2-(5-fluoronaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid

4-[6-[2-(5-fluoronaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (PubChem CID 135380552) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-[6-[2-(5-fluoronaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(5-fluoronaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
PubChem CID135380552
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC Name4-[6-[2-(5-fluoronaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
SMILESCSc1cc(-c2cc(NCCc3cccc4c(F)cccc34)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H20FN3O2S/c1-31-22-12-16(8-9-19(22)24(29)30)21-13-23(28-14-27-21)26-11-10-15-4-2-6-18-17(15)5-3-7-20(18)25/h2-9,12-14H,10-11H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyQYOJSSGERNHRQP-UHFFFAOYSA-N
XLogP5.51
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(5-fluoronaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The IUPAC name of 4-[6-[2-(5-fluoronaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid (CID 135380552) is 4-[6-[2-(5-fluoronaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid.
What is the SMILES notation for 4-[6-[2-(5-fluoronaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The canonical SMILES for 4-[6-[2-(5-fluoronaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is CSc1cc(-c2cc(NCCc3cccc4c(F)cccc34)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(5-fluoronaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
The InChIKey is QYOJSSGERNHRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c1-31-22-12-16(8-9-19(22)24(29)30)21-13-23(28-14-27-21)26-11-10-15-4-2-6-18-17(15)5-3-7-20(18)25/h2-9,12-14H,10-11H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 4-[6-[2-(5-fluoronaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid?
4-[6-[2-(5-fluoronaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid has a molecular weight of 433.51 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(5-fluoronaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid is sourced from PubChem (CID 135380552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).