5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one

C26H21FIN7O — CID 90277242

About 5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one

5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one (PubChem CID 90277242) has the molecular formula C26H21FIN7O and a molecular weight of 593.40 g/mol. Its IUPAC name is 5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one.

Molecular Properties

• Compound Name: 5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one
• PubChem CID: 90277242
• Molecular Formula: C26H21FIN7O
• Molecular Weight: 593.40 g/mol
• Exact Mass: 593.08
• IUPAC Name: 5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one
• SMILES: CCC(Nc1nc(Nc2ccccn2)ncc1I)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C26H21FIN7O/c1-2-19(31-23-18(28)15-30-26(34-23)33-21-13-6-7-14-29-21)24-32-20-12-8-11-17(27)22(20)25(36)35(24)16-9-4-3-5-10-16/h3-15,19H,2H2,1H3,(H2,29,30,31,33,34)
• InChIKey: ZJHJZKSNUKDCNF-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.40
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one?

The IUPAC name of 5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one (CID 90277242) is 5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one.

What is the SMILES notation for 5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one?

The canonical SMILES for 5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one is CCC(Nc1nc(Nc2ccccn2)ncc1I)c1nc2cccc(F)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one?

The InChIKey is ZJHJZKSNUKDCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FIN7O/c1-2-19(31-23-18(28)15-30-26(34-23)33-21-13-6-7-14-29-21)24-32-20-12-8-11-17(27)22(20)25(36)35(24)16-9-4-3-5-10-16/h3-15,19H,2H2,1H3,(H2,29,30,31,33,34).

What are the key properties of 5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one?

5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one has a molecular weight of 593.40 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[1-[[5-iodo-2-(pyridin-2-ylamino)pyrimidin-4-yl]amino]propyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 90277242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).