5-[2-(3-chloro-4-fluoroanilino)-4-[methyl-(5-methylpyrazin-2-yl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid

C22H17ClFN7O2 — CID 68647328

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-[methyl-(5-methylpyrazin-2-yl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCc1cnc(N(C)c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C22H17ClFN7O2/c1-12-7-27-19(11-26-12)31(2)20-16(13-5-14(21(32)33)9-25-8-13)10-28-22(30-20)29-15-3-4-18(24)17(23)6-15/h3-11H,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyNKZHACGMFOGZBX-UHFFFAOYSA-N
MW465.88 g/mol
LogP4.64
Rot. Bonds6

About 5-[2-(3-chloro-4-fluoroanilino)-4-[methyl-(5-methylpyrazin-2-yl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[2-(3-chloro-4-fluoroanilino)-4-[methyl-(5-methylpyrazin-2-yl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 68647328) has the molecular formula C22H17ClFN7O2 and a molecular weight of 465.88 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-[methyl-(5-methylpyrazin-2-yl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-[methyl-(5-methylpyrazin-2-yl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID68647328
Molecular FormulaC22H17ClFN7O2
Molecular Weight465.88 g/mol
Exact Mass465.11
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-[methyl-(5-methylpyrazin-2-yl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCc1cnc(N(C)c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C22H17ClFN7O2/c1-12-7-27-19(11-26-12)31(2)20-16(13-5-14(21(32)33)9-25-8-13)10-28-22(30-20)29-15-3-4-18(24)17(23)6-15/h3-11H,1-2H3,(H,32,33)(H,28,29,30)
InChIKeyNKZHACGMFOGZBX-UHFFFAOYSA-N
XLogP4.64
TPSA117.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.88
LogP ≤ 54.64
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-[methyl-(5-methylpyrazin-2-yl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[methyl-(5-methylpyrazin-2-yl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 68647328) is 5-[2-(3-chloro-4-fluoroanilino)-4-[methyl-(5-methylpyrazin-2-yl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-[methyl-(5-methylpyrazin-2-yl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-[methyl-(5-methylpyrazin-2-yl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid is Cc1cnc(N(C)c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)cn1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-[methyl-(5-methylpyrazin-2-yl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is NKZHACGMFOGZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN7O2/c1-12-7-27-19(11-26-12)31(2)20-16(13-5-14(21(32)33)9-25-8-13)10-28-22(30-20)29-15-3-4-18(24)17(23)6-15/h3-11H,1-2H3,(H,32,33)(H,28,29,30).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-[methyl-(5-methylpyrazin-2-yl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-[methyl-(5-methylpyrazin-2-yl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 465.88 g/mol, XLogP of 4.64, 6 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-[methyl-(5-methylpyrazin-2-yl)amino]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 68647328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).