5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic acid

C24H24ClFN6O3 — CID 68650065

IUPAC5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic acid
SMILESCCc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCN(C(C)=O)CC2)cc1C(=O)O
InChIInChI=1S/C24H24ClFN6O3/c1-3-21-17(23(34)35)10-15(12-27-21)18-13-28-24(29-16-4-5-20(26)19(25)11-16)30-22(18)32-8-6-31(7-9-32)14(2)33/h4-5,10-13H,3,6-9H2,1-2H3,(H,34,35)(H,28,29,30)
InChIKeyDGRWIFUWFVLODG-UHFFFAOYSA-N
MW498.95 g/mol
LogP4.00
Rot. Bonds6

About 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic acid

5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic acid (PubChem CID 68650065) has the molecular formula C24H24ClFN6O3 and a molecular weight of 498.95 g/mol. Its IUPAC name is 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic acid
PubChem CID68650065
Molecular FormulaC24H24ClFN6O3
Molecular Weight498.95 g/mol
Exact Mass498.16
IUPAC Name5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic acid
SMILESCCc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCN(C(C)=O)CC2)cc1C(=O)O
InChIInChI=1S/C24H24ClFN6O3/c1-3-21-17(23(34)35)10-15(12-27-21)18-13-28-24(29-16-4-5-20(26)19(25)11-16)30-22(18)32-8-6-31(7-9-32)14(2)33/h4-5,10-13H,3,6-9H2,1-2H3,(H,34,35)(H,28,29,30)
InChIKeyDGRWIFUWFVLODG-UHFFFAOYSA-N
XLogP4.00
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.95
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic 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 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic acid?
The IUPAC name of 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic acid (CID 68650065) is 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic acid is CCc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2N2CCN(C(C)=O)CC2)cc1C(=O)O.
What is the InChIKey of 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic acid?
The InChIKey is DGRWIFUWFVLODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O3/c1-3-21-17(23(34)35)10-15(12-27-21)18-13-28-24(29-16-4-5-20(26)19(25)11-16)30-22(18)32-8-6-31(7-9-32)14(2)33/h4-5,10-13H,3,6-9H2,1-2H3,(H,34,35)(H,28,29,30).
What are the key properties of 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic acid?
5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic acid has a molecular weight of 498.95 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]-2-ethylpyridine-3-carboxylic acid is sourced from PubChem (CID 68650065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).