[7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methoxy-hydroxy-oxophosphanium

C27H20FN7O4P+ — CID 155590073

About [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methoxy-hydroxy-oxophosphanium

[7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methoxy-hydroxy-oxophosphanium (PubChem CID 155590073) has the molecular formula C27H20FN7O4P+ and a molecular weight of 556.47 g/mol. Its IUPAC name is [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methoxy-hydroxy-oxophosphanium
• PubChem CID: 155590073
• Molecular Formula: C27H20FN7O4P+
• Molecular Weight: 556.47 g/mol
• Exact Mass: 556.13
• IUPAC Name: [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methoxy-hydroxy-oxophosphanium
• SMILES: COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4cc(F)c5nn(CO[P+](=O)O)cc5c4)n3)n1)C2
• InChI: InChI=1S/C27H19FN7O4P/c1-38-22-5-3-18-13-34(14-19(18)12-22)27-30-9-7-24(32-27)26-29-8-6-21(31-26)4-2-17-10-20-15-35(16-39-40(36)37)33-25(20)23(28)11-17/h3,5-12,15H,13-14,16H2,1H3/p+1
• InChIKey: PYQNIAZFCCAOEY-UHFFFAOYSA-O
• XLogP: 3.97
• TPSA: 128.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.47
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methoxy-hydroxy-oxophosphanium?

The IUPAC name of [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methoxy-hydroxy-oxophosphanium (CID 155590073) is [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methoxy-hydroxy-oxophosphanium.

What is the SMILES notation for [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methoxy-hydroxy-oxophosphanium?

The canonical SMILES for [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methoxy-hydroxy-oxophosphanium is COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4cc(F)c5nn(CO[P+](=O)O)cc5c4)n3)n1)C2.

What is the InChIKey of [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methoxy-hydroxy-oxophosphanium?

The InChIKey is PYQNIAZFCCAOEY-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H19FN7O4P/c1-38-22-5-3-18-13-34(14-19(18)12-22)27-30-9-7-24(32-27)26-29-8-6-21(31-26)4-2-17-10-20-15-35(16-39-40(36)37)33-25(20)23(28)11-17/h3,5-12,15H,13-14,16H2,1H3/p+1.

What are the key properties of [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methoxy-hydroxy-oxophosphanium?

[7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methoxy-hydroxy-oxophosphanium has a molecular weight of 556.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 155590073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).