ditert-butyl [5-[2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl phosphate

C34H35FN7O4P — CID 172802400

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

ditert-butyl [5-[2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl phosphate (PubChem CID 172802400) has the molecular formula C34H35FN7O4P and a molecular weight of 655.67 g/mol. Its IUPAC name is ditert-butyl [5-[2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: ditert-butyl [5-[2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl phosphate
• PubChem CID: 172802400
• Molecular Formula: C34H35FN7O4P
• Molecular Weight: 655.67 g/mol
• Exact Mass: 655.25
• IUPAC Name: ditert-butyl [5-[2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl phosphate
• SMILES: CC(C)(C)OP(=O)(OCn1cc2cc(C#Cc3ccnc(-c4ccnc(N5Cc6ccc(F)cc6C5)n4)n3)ccc2n1)OC(C)(C)C
• InChI: InChI=1S/C34H35FN7O4P/c1-33(2,3)45-47(43,46-34(4,5)6)44-22-42-21-26-17-23(8-12-29(26)40-42)7-11-28-13-15-36-31(38-28)30-14-16-37-32(39-30)41-19-24-9-10-27(35)18-25(24)20-41/h8-10,12-18,21H,19-20,22H2,1-6H3
• InChIKey: RARYGOHZQFVROX-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 117.38 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.67
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 ditert-butyl [5-[2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl phosphate?

The IUPAC name of ditert-butyl [5-[2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl phosphate (CID 172802400) is ditert-butyl [5-[2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl phosphate.

What is the SMILES notation for ditert-butyl [5-[2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl phosphate?

The canonical SMILES for ditert-butyl [5-[2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl phosphate is CC(C)(C)OP(=O)(OCn1cc2cc(C#Cc3ccnc(-c4ccnc(N5Cc6ccc(F)cc6C5)n4)n3)ccc2n1)OC(C)(C)C.

What is the InChIKey of ditert-butyl [5-[2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl phosphate?

The InChIKey is RARYGOHZQFVROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN7O4P/c1-33(2,3)45-47(43,46-34(4,5)6)44-22-42-21-26-17-23(8-12-29(26)40-42)7-11-28-13-15-36-31(38-28)30-14-16-37-32(39-30)41-19-24-9-10-27(35)18-25(24)20-41/h8-10,12-18,21H,19-20,22H2,1-6H3.

What are the key properties of ditert-butyl [5-[2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl phosphate?

ditert-butyl [5-[2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl phosphate has a molecular weight of 655.67 g/mol, XLogP of 7.05, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [5-[2-[2-[2-(5-fluoro-1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]pyrimidin-4-yl]ethynyl]indazol-2-yl]methyl phosphate is sourced from PubChem (CID 172802400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).