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

C23H24ClFN6O3 — CID 59354699

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCOCCN1CCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)CC1
InChIInChI=1S/C23H24ClFN6O3/c1-34-9-8-30-4-6-31(7-5-30)21-18(15-10-16(22(32)33)13-26-12-15)14-27-23(29-21)28-17-2-3-20(25)19(24)11-17/h2-3,10-14H,4-9H2,1H3,(H,32,33)(H,27,28,29)
InChIKeyVAHOVDRBJSJUCR-UHFFFAOYSA-N
MW486.94 g/mol
LogP3.54
Rot. Bonds8

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

5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59354699) has the molecular formula C23H24ClFN6O3 and a molecular weight of 486.94 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59354699
Molecular FormulaC23H24ClFN6O3
Molecular Weight486.94 g/mol
Exact Mass486.16
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCOCCN1CCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)CC1
InChIInChI=1S/C23H24ClFN6O3/c1-34-9-8-30-4-6-31(7-5-30)21-18(15-10-16(22(32)33)13-26-12-15)14-27-23(29-21)28-17-2-3-20(25)19(24)11-17/h2-3,10-14H,4-9H2,1H3,(H,32,33)(H,27,28,29)
InChIKeyVAHOVDRBJSJUCR-UHFFFAOYSA-N
XLogP3.54
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59354699) is 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is COCCN1CCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)CC1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is VAHOVDRBJSJUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN6O3/c1-34-9-8-30-4-6-31(7-5-30)21-18(15-10-16(22(32)33)13-26-12-15)14-27-23(29-21)28-17-2-3-20(25)19(24)11-17/h2-3,10-14H,4-9H2,1H3,(H,32,33)(H,27,28,29).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 486.94 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59354699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).