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

C22H16ClFN6O2 — CID 59353201

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cccnc2)c1
InChIInChI=1S/C22H16ClFN6O2/c23-18-7-16(3-4-19(18)24)29-22-28-12-17(14-6-15(21(31)32)11-26-10-14)20(30-22)27-9-13-2-1-5-25-8-13/h1-8,10-12H,9H2,(H,31,32)(H2,27,28,29,30)
InChIKeyBCPDCZCILOYXPJ-UHFFFAOYSA-N
MW450.86 g/mol
LogP4.78
Rot. Bonds7

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

5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353201) has the molecular formula C22H16ClFN6O2 and a molecular weight of 450.86 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353201
Molecular FormulaC22H16ClFN6O2
Molecular Weight450.86 g/mol
Exact Mass450.10
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cccnc2)c1
InChIInChI=1S/C22H16ClFN6O2/c23-18-7-16(3-4-19(18)24)29-22-28-12-17(14-6-15(21(31)32)11-26-10-14)20(30-22)27-9-13-2-1-5-25-8-13/h1-8,10-12H,9H2,(H,31,32)(H2,27,28,29,30)
InChIKeyBCPDCZCILOYXPJ-UHFFFAOYSA-N
XLogP4.78
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.86
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-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-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353201) is 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2NCc2cccnc2)c1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is BCPDCZCILOYXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN6O2/c23-18-7-16(3-4-19(18)24)29-22-28-12-17(14-6-15(21(31)32)11-26-10-14)20(30-22)27-9-13-2-1-5-25-8-13/h1-8,10-12H,9H2,(H,31,32)(H2,27,28,29,30).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 450.86 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-(pyridin-3-ylmethylamino)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).