4-[6-[2-(3-cyano-1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid

C26H21FN4O3 — CID 135381392

IUPAC4-[6-[2-(3-cyano-1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1cc(-c2cc(NCCc3c(C#N)cc4ccccc4c3F)ncn2)ccc1C(=O)O
InChIInChI=1S/C26H21FN4O3/c1-2-34-23-12-17(7-8-21(23)26(32)33)22-13-24(31-15-30-22)29-10-9-20-18(14-28)11-16-5-3-4-6-19(16)25(20)27/h3-8,11-13,15H,2,9-10H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyCZPFMIBKJLHIRI-UHFFFAOYSA-N
MW456.48 g/mol
LogP5.06
Rot. Bonds8

About 4-[6-[2-(3-cyano-1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid

4-[6-[2-(3-cyano-1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid (PubChem CID 135381392) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is 4-[6-[2-(3-cyano-1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(3-cyano-1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
PubChem CID135381392
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC Name4-[6-[2-(3-cyano-1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1cc(-c2cc(NCCc3c(C#N)cc4ccccc4c3F)ncn2)ccc1C(=O)O
InChIInChI=1S/C26H21FN4O3/c1-2-34-23-12-17(7-8-21(23)26(32)33)22-13-24(31-15-30-22)29-10-9-20-18(14-28)11-16-5-3-4-6-19(16)25(20)27/h3-8,11-13,15H,2,9-10H2,1H3,(H,32,33)(H,29,30,31)
InChIKeyCZPFMIBKJLHIRI-UHFFFAOYSA-N
XLogP5.06
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[6-[2-(3-cyano-1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(3-cyano-1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The IUPAC name of 4-[6-[2-(3-cyano-1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid (CID 135381392) is 4-[6-[2-(3-cyano-1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid.
What is the SMILES notation for 4-[6-[2-(3-cyano-1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The canonical SMILES for 4-[6-[2-(3-cyano-1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid is CCOc1cc(-c2cc(NCCc3c(C#N)cc4ccccc4c3F)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(3-cyano-1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The InChIKey is CZPFMIBKJLHIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3/c1-2-34-23-12-17(7-8-21(23)26(32)33)22-13-24(31-15-30-22)29-10-9-20-18(14-28)11-16-5-3-4-6-19(16)25(20)27/h3-8,11-13,15H,2,9-10H2,1H3,(H,32,33)(H,29,30,31).
What are the key properties of 4-[6-[2-(3-cyano-1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
4-[6-[2-(3-cyano-1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid has a molecular weight of 456.48 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(3-cyano-1-fluoronaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid is sourced from PubChem (CID 135381392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).