N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

C23H23FIN5O — CID 144952668

About N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide

N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 144952668) has the molecular formula C23H23FIN5O and a molecular weight of 531.37 g/mol. Its IUPAC name is N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• PubChem CID: 144952668
• Molecular Formula: C23H23FIN5O
• Molecular Weight: 531.37 g/mol
• Exact Mass: 531.09
• IUPAC Name: N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(CCC)c(F)c3)ncc2I)c1
• InChI: InChI=1S/C23H23FIN5O/c1-3-6-16-9-10-18(12-19(16)24)29-23-27-14-20(25)22(30-23)26-13-15-7-5-8-17(11-15)28-21(31)4-2/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,28,31)(H2,26,27,29,30)
• InChIKey: XDAGFNGWIKXGBK-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 78.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.37
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide (CID 144952668) is N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(CCC)c(F)c3)ncc2I)c1.

What is the InChIKey of N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

The InChIKey is XDAGFNGWIKXGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FIN5O/c1-3-6-16-9-10-18(12-19(16)24)29-23-27-14-20(25)22(30-23)26-13-15-7-5-8-17(11-15)28-21(31)4-2/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,28,31)(H2,26,27,29,30).

What are the key properties of N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide?

N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 531.37 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[2-(3-fluoro-4-propylanilino)-5-iodopyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 144952668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).