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

C24H20F2N4O3 — CID 135380957

IUPAC4-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1cc(-c2cc(NCCc3c(F)cc4ncccc4c3F)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H20F2N4O3/c1-2-33-21-10-14(5-6-17(21)24(31)32)19-12-22(30-13-29-19)28-9-7-15-18(25)11-20-16(23(15)26)4-3-8-27-20/h3-6,8,10-13H,2,7,9H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyOLQURYYKDDCFFF-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.72
Rot. Bonds8

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

4-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid (PubChem CID 135380957) has the molecular formula C24H20F2N4O3 and a molecular weight of 450.45 g/mol. Its IUPAC name is 4-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
PubChem CID135380957
Molecular FormulaC24H20F2N4O3
Molecular Weight450.45 g/mol
Exact Mass450.15
IUPAC Name4-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1cc(-c2cc(NCCc3c(F)cc4ncccc4c3F)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H20F2N4O3/c1-2-33-21-10-14(5-6-17(21)24(31)32)19-12-22(30-13-29-19)28-9-7-15-18(25)11-20-16(23(15)26)4-3-8-27-20/h3-6,8,10-13H,2,7,9H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyOLQURYYKDDCFFF-UHFFFAOYSA-N
XLogP4.72
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The IUPAC name of 4-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid (CID 135380957) is 4-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid.
What is the SMILES notation for 4-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The canonical SMILES for 4-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid is CCOc1cc(-c2cc(NCCc3c(F)cc4ncccc4c3F)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The InChIKey is OLQURYYKDDCFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O3/c1-2-33-21-10-14(5-6-17(21)24(31)32)19-12-22(30-13-29-19)28-9-7-15-18(25)11-20-16(23(15)26)4-3-8-27-20/h3-6,8,10-13H,2,7,9H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of 4-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
4-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid has a molecular weight of 450.45 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(5,7-difluoroquinolin-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid is sourced from PubChem (CID 135380957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).