5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid

C25H22ClFN8O3 — CID 59354434

About 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59354434) has the molecular formula C25H22ClFN8O3 and a molecular weight of 536.96 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
• PubChem CID: 59354434
• Molecular Formula: C25H22ClFN8O3
• Molecular Weight: 536.96 g/mol
• Exact Mass: 536.15
• IUPAC Name: 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
• SMILES: Cc1cnc(C(=O)NCCCNc2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)cn1
• InChI: InChI=1S/C25H22ClFN8O3/c1-14-9-32-21(13-31-14)23(36)30-6-2-5-29-22-18(15-7-16(24(37)38)11-28-10-15)12-33-25(35-22)34-17-3-4-20(27)19(26)8-17/h3-4,7-13H,2,5-6H2,1H3,(H,30,36)(H,37,38)(H2,29,33,34,35)
• InChIKey: YFDNNWDIXTZBJC-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 154.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.96
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59354434) is 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid is Cc1cnc(C(=O)NCCCNc2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncc(C(=O)O)c2)cn1.

What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?

The InChIKey is YFDNNWDIXTZBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN8O3/c1-14-9-32-21(13-31-14)23(36)30-6-2-5-29-22-18(15-7-16(24(37)38)11-28-10-15)12-33-25(35-22)34-17-3-4-20(27)19(26)8-17/h3-4,7-13H,2,5-6H2,1H3,(H,30,36)(H,37,38)(H2,29,33,34,35).

What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?

5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 536.96 g/mol, XLogP of 4.10, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-chloro-4-fluoroanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59354434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).