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

C22H20ClFN6O3 — CID 59354697

IUPAC5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCC(=O)N1CCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)CC1
InChIInChI=1S/C22H20ClFN6O3/c1-13(31)29-4-6-30(7-5-29)20-17(14-8-15(21(32)33)11-25-10-14)12-26-22(28-20)27-16-2-3-19(24)18(23)9-16/h2-3,8-12H,4-7H2,1H3,(H,32,33)(H,26,27,28)
InChIKeyZZOXEZLVPALUDQ-UHFFFAOYSA-N
MW470.89 g/mol
LogP3.44
Rot. Bonds5

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

5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59354697) has the molecular formula C22H20ClFN6O3 and a molecular weight of 470.89 g/mol. Its IUPAC name is 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59354697
Molecular FormulaC22H20ClFN6O3
Molecular Weight470.89 g/mol
Exact Mass470.13
IUPAC Name5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCC(=O)N1CCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)CC1
InChIInChI=1S/C22H20ClFN6O3/c1-13(31)29-4-6-30(7-5-29)20-17(14-8-15(21(32)33)11-25-10-14)12-26-22(28-20)27-16-2-3-19(24)18(23)9-16/h2-3,8-12H,4-7H2,1H3,(H,32,33)(H,26,27,28)
InChIKeyZZOXEZLVPALUDQ-UHFFFAOYSA-N
XLogP3.44
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.89
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59354697) is 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid is CC(=O)N1CCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)CC1.
What is the InChIKey of 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is ZZOXEZLVPALUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O3/c1-13(31)29-4-6-30(7-5-29)20-17(14-8-15(21(32)33)11-25-10-14)12-26-22(28-20)27-16-2-3-19(24)18(23)9-16/h2-3,8-12H,4-7H2,1H3,(H,32,33)(H,26,27,28).
What are the key properties of 5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[4-(4-acetylpiperazin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 470.89 g/mol, XLogP of 3.44, 5 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]pyridine-3-carboxylic acid is sourced from PubChem (CID 59354697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).