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

C22H19FN4O3S — CID 135381322

IUPAC3-ethoxy-5-[6-[2-(5-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc4ncccc4c3F)ncn2)sc1C(=O)O
InChIInChI=1S/C22H19FN4O3S/c1-2-30-17-11-18(31-21(17)22(28)29)16-10-19(27-12-26-16)25-9-7-13-5-6-15-14(20(13)23)4-3-8-24-15/h3-6,8,10-12H,2,7,9H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyAONJJKBADCIWHY-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.64
Rot. Bonds8

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

3-ethoxy-5-[6-[2-(5-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 135381322) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is 3-ethoxy-5-[6-[2-(5-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-[6-[2-(5-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID135381322
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC Name3-ethoxy-5-[6-[2-(5-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc4ncccc4c3F)ncn2)sc1C(=O)O
InChIInChI=1S/C22H19FN4O3S/c1-2-30-17-11-18(31-21(17)22(28)29)16-10-19(27-12-26-16)25-9-7-13-5-6-15-14(20(13)23)4-3-8-24-15/h3-6,8,10-12H,2,7,9H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyAONJJKBADCIWHY-UHFFFAOYSA-N
XLogP4.64
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.64
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-(5-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-[6-[2-(5-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 135381322) is 3-ethoxy-5-[6-[2-(5-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-[6-[2-(5-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-[6-[2-(5-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3ccc4ncccc4c3F)ncn2)sc1C(=O)O.
What is the InChIKey of 3-ethoxy-5-[6-[2-(5-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is AONJJKBADCIWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-2-30-17-11-18(31-21(17)22(28)29)16-10-19(27-12-26-16)25-9-7-13-5-6-15-14(20(13)23)4-3-8-24-15/h3-6,8,10-12H,2,7,9H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 3-ethoxy-5-[6-[2-(5-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
3-ethoxy-5-[6-[2-(5-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 438.48 g/mol, XLogP of 4.64, 8 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-(5-fluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135381322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).