3-ethoxy-5-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

C24H22FN3O4S — CID 135381486

IUPAC3-ethoxy-5-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3F)ncn2)sc1C(=O)O
InChIInChI=1S/C24H22FN3O4S/c1-3-32-19-12-20(33-23(19)24(29)30)17-11-21(28-13-27-17)26-9-8-16-18(31-2)10-14-6-4-5-7-15(14)22(16)25/h4-7,10-13H,3,8-9H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyKZNWYIRFLTWFAK-UHFFFAOYSA-N
MW467.52 g/mol
LogP5.26
Rot. Bonds9

About 3-ethoxy-5-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

3-ethoxy-5-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 135381486) has the molecular formula C24H22FN3O4S and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-ethoxy-5-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID135381486
Molecular FormulaC24H22FN3O4S
Molecular Weight467.52 g/mol
Exact Mass467.13
IUPAC Name3-ethoxy-5-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3F)ncn2)sc1C(=O)O
InChIInChI=1S/C24H22FN3O4S/c1-3-32-19-12-20(33-23(19)24(29)30)17-11-21(28-13-27-17)26-9-8-16-18(31-2)10-14-6-4-5-7-15(14)22(16)25/h4-7,10-13H,3,8-9H2,1-2H3,(H,29,30)(H,26,27,28)
InChIKeyKZNWYIRFLTWFAK-UHFFFAOYSA-N
XLogP5.26
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 135381486) is 3-ethoxy-5-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3F)ncn2)sc1C(=O)O.
What is the InChIKey of 3-ethoxy-5-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is KZNWYIRFLTWFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4S/c1-3-32-19-12-20(33-23(19)24(29)30)17-11-21(28-13-27-17)26-9-8-16-18(31-2)10-14-6-4-5-7-15(14)22(16)25/h4-7,10-13H,3,8-9H2,1-2H3,(H,29,30)(H,26,27,28).
What are the key properties of 3-ethoxy-5-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
3-ethoxy-5-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 467.52 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[6-[2-(1-fluoro-3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135381486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).