5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid

C22H18F2N4O3S — CID 151528312

IUPAC5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3c(F)cc4ncccc4c3F)ncn2)sc1C(=O)O
InChIInChI=1S/C22H18F2N4O3S/c1-2-31-17-10-18(32-21(17)22(29)30)16-9-19(28-11-27-16)26-7-5-12-14(23)8-15-13(20(12)24)4-3-6-25-15/h3-4,6,8-11H,2,5,7H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyPVYBPKUCEYFMSW-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.78
Rot. Bonds8

About 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid

5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (PubChem CID 151528312) has the molecular formula C22H18F2N4O3S and a molecular weight of 456.47 g/mol. Its IUPAC name is 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
PubChem CID151528312
Molecular FormulaC22H18F2N4O3S
Molecular Weight456.47 g/mol
Exact Mass456.11
IUPAC Name5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3c(F)cc4ncccc4c3F)ncn2)sc1C(=O)O
InChIInChI=1S/C22H18F2N4O3S/c1-2-31-17-10-18(32-21(17)22(29)30)16-9-19(28-11-27-16)26-7-5-12-14(23)8-15-13(20(12)24)4-3-6-25-15/h3-4,6,8-11H,2,5,7H2,1H3,(H,29,30)(H,26,27,28)
InChIKeyPVYBPKUCEYFMSW-UHFFFAOYSA-N
XLogP4.78
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (CID 151528312) is 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3c(F)cc4ncccc4c3F)ncn2)sc1C(=O)O.
What is the InChIKey of 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The InChIKey is PVYBPKUCEYFMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3S/c1-2-31-17-10-18(32-21(17)22(29)30)16-9-19(28-11-27-16)26-7-5-12-14(23)8-15-13(20(12)24)4-3-6-25-15/h3-4,6,8-11H,2,5,7H2,1H3,(H,29,30)(H,26,27,28).
What are the key properties of 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid has a molecular weight of 456.47 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is sourced from PubChem (CID 151528312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).