[7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-1-yl]methyl dihydrogen phosphate

C27H21FN7O5P — CID 155590037

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

[7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-1-yl]methyl dihydrogen phosphate (PubChem CID 155590037) has the molecular formula C27H21FN7O5P and a molecular weight of 573.48 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-1-yl]methyl dihydrogen phosphate.

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-1-yl]methyl dihydrogen phosphate
• PubChem CID: 155590037
• Molecular Formula: C27H21FN7O5P
• Molecular Weight: 573.48 g/mol
• Exact Mass: 573.13
• IUPAC Name: [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-1-yl]methyl dihydrogen phosphate
• SMILES: COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4cc(F)c5c(cnn5COP(=O)(O)O)c4)n3)n1)C2
• InChI: InChI=1S/C27H21FN7O5P/c1-39-22-5-3-18-14-34(15-20(18)12-22)27-30-9-7-24(33-27)26-29-8-6-21(32-26)4-2-17-10-19-13-31-35(16-40-41(36,37)38)25(19)23(28)11-17/h3,5-13H,14-16H2,1H3,(H2,36,37,38)
• InChIKey: PSTBBQZLYVCKDT-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 148.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.48
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
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-1-yl]methyl dihydrogen phosphate?

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-1-yl]methyl dihydrogen phosphate (CID 155590037) is [7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-1-yl]methyl dihydrogen phosphate.

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-1-yl]methyl dihydrogen phosphate?

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-1-yl]methyl dihydrogen phosphate is COc1ccc2c(c1)CN(c1nccc(-c3nccc(C#Cc4cc(F)c5c(cnn5COP(=O)(O)O)c4)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-1-yl]methyl dihydrogen phosphate?

The InChIKey is PSTBBQZLYVCKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN7O5P/c1-39-22-5-3-18-14-34(15-20(18)12-22)27-30-9-7-24(33-27)26-29-8-6-21(32-26)4-2-17-10-19-13-31-35(16-40-41(36,37)38)25(19)23(28)11-17/h3,5-13H,14-16H2,1H3,(H2,36,37,38).

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-1-yl]methyl dihydrogen phosphate?

[7-fluoro-5-[2-[2-[2-(5-methoxy-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-1-yl]methyl dihydrogen phosphate has a molecular weight of 573.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 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-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 155590037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).