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

C25H22FIN8O3 — CID 70883554

IUPAC5-[2-(4-fluoro-3-iodoanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCc1cnc(C(=O)NCCCNc2nc(Nc3ccc(F)c(I)c3)ncc2-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C25H22FIN8O3/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)34-17-3-4-19(26)20(27)8-17/h3-4,7-13H,2,5-6H2,1H3,(H,30,36)(H,37,38)(H2,29,33,34,35)
InChIKeyJPKXNHCMMVFJDX-UHFFFAOYSA-N
MW628.41 g/mol
LogP4.05
Rot. Bonds10

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

5-[2-(4-fluoro-3-iodoanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 70883554) has the molecular formula C25H22FIN8O3 and a molecular weight of 628.41 g/mol. Its IUPAC name is 5-[2-(4-fluoro-3-iodoanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-fluoro-3-iodoanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID70883554
Molecular FormulaC25H22FIN8O3
Molecular Weight628.41 g/mol
Exact Mass628.08
IUPAC Name5-[2-(4-fluoro-3-iodoanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCc1cnc(C(=O)NCCCNc2nc(Nc3ccc(F)c(I)c3)ncc2-c2cncc(C(=O)O)c2)cn1
InChIInChI=1S/C25H22FIN8O3/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)34-17-3-4-19(26)20(27)8-17/h3-4,7-13H,2,5-6H2,1H3,(H,30,36)(H,37,38)(H2,29,33,34,35)
InChIKeyJPKXNHCMMVFJDX-UHFFFAOYSA-N
XLogP4.05
TPSA154.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.41
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluoro-3-iodoanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(4-fluoro-3-iodoanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 70883554) is 5-[2-(4-fluoro-3-iodoanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(4-fluoro-3-iodoanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(4-fluoro-3-iodoanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid is Cc1cnc(C(=O)NCCCNc2nc(Nc3ccc(F)c(I)c3)ncc2-c2cncc(C(=O)O)c2)cn1.
What is the InChIKey of 5-[2-(4-fluoro-3-iodoanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is JPKXNHCMMVFJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FIN8O3/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)34-17-3-4-19(26)20(27)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-(4-fluoro-3-iodoanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(4-fluoro-3-iodoanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 628.41 g/mol, XLogP of 4.05, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluoro-3-iodoanilino)-4-[3-[(5-methylpyrazine-2-carbonyl)amino]propylamino]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 70883554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).