7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(6-fluoro-3-methylimidazo[1,2-a]pyridin-7-yl)-9-hydroxy-2-oxaspiro[4.4]nonan-8-yl]oxymethyl]benzimidazol-5-yl]-2-oxaspiro[4.4]nonane-8,9-diol

C44H45FN12O6 — CID 163767920

About 7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(6-fluoro-3-methylimidazo[1,2-a]pyridin-7-yl)-9-hydroxy-2-oxaspiro[4.4]nonan-8-yl]oxymethyl]benzimidazol-5-yl]-2-oxaspiro[4.4]nonane-8,9-diol

7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(6-fluoro-3-methylimidazo[1,2-a]pyridin-7-yl)-9-hydroxy-2-oxaspiro[4.4]nonan-8-yl]oxymethyl]benzimidazol-5-yl]-2-oxaspiro[4.4]nonane-8,9-diol (PubChem CID 163767920) has the molecular formula C44H45FN12O6 and a molecular weight of 856.92 g/mol. Its IUPAC name is 7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(6-fluoro-3-methylimidazo[1,2-a]pyridin-7-yl)-9-hydroxy-2-oxaspiro[4.4]nonan-8-yl]oxymethyl]benzimidazol-5-yl]-2-oxaspiro[4.4]nonane-8,9-diol.

Molecular Properties

• Compound Name: 7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(6-fluoro-3-methylimidazo[1,2-a]pyridin-7-yl)-9-hydroxy-2-oxaspiro[4.4]nonan-8-yl]oxymethyl]benzimidazol-5-yl]-2-oxaspiro[4.4]nonane-8,9-diol
• PubChem CID: 163767920
• Molecular Formula: C44H45FN12O6
• Molecular Weight: 856.92 g/mol
• Exact Mass: 856.36
• IUPAC Name: 7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(6-fluoro-3-methylimidazo[1,2-a]pyridin-7-yl)-9-hydroxy-2-oxaspiro[4.4]nonan-8-yl]oxymethyl]benzimidazol-5-yl]-2-oxaspiro[4.4]nonane-8,9-diol
• SMILES: Cc1cnc2cc(C3CC4(CO3)CC(n3ccc5c(N)ncnc53)C(OCn3cnc5cc(C6CC7(CO6)CC(n6ccc8c(N)ncnc86)C(O)C7O)ccc53)C4O)c(F)cn12
• InChI: InChI=1S/C44H45FN12O6/c1-22-14-48-34-9-26(27(45)15-57(22)34)33-13-44(17-62-33)11-31(56-7-5-25-40(47)50-19-52-42(25)56)36(38(44)60)63-21-54-20-53-28-8-23(2-3-29(28)54)32-12-43(16-61-32)10-30(35(58)37(43)59)55-6-4-24-39(46)49-18-51-41(24)55/h2-9,14-15,18-20,30-33,35-38,58-60H,10-13,16-17,21H2,1H3,(H2,46,49,51)(H2,47,50,52)
• InChIKey: MDYNQYUHHUERMA-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 236.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.92
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(6-fluoro-3-methylimidazo[1,2-a]pyridin-7-yl)-9-hydroxy-2-oxaspiro[4.4]nonan-8-yl]oxymethyl]benzimidazol-5-yl]-2-oxaspiro[4.4]nonane-8,9-diol?

The IUPAC name of 7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(6-fluoro-3-methylimidazo[1,2-a]pyridin-7-yl)-9-hydroxy-2-oxaspiro[4.4]nonan-8-yl]oxymethyl]benzimidazol-5-yl]-2-oxaspiro[4.4]nonane-8,9-diol (CID 163767920) is 7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(6-fluoro-3-methylimidazo[1,2-a]pyridin-7-yl)-9-hydroxy-2-oxaspiro[4.4]nonan-8-yl]oxymethyl]benzimidazol-5-yl]-2-oxaspiro[4.4]nonane-8,9-diol.

What is the SMILES notation for 7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(6-fluoro-3-methylimidazo[1,2-a]pyridin-7-yl)-9-hydroxy-2-oxaspiro[4.4]nonan-8-yl]oxymethyl]benzimidazol-5-yl]-2-oxaspiro[4.4]nonane-8,9-diol?

The canonical SMILES for 7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(6-fluoro-3-methylimidazo[1,2-a]pyridin-7-yl)-9-hydroxy-2-oxaspiro[4.4]nonan-8-yl]oxymethyl]benzimidazol-5-yl]-2-oxaspiro[4.4]nonane-8,9-diol is Cc1cnc2cc(C3CC4(CO3)CC(n3ccc5c(N)ncnc53)C(OCn3cnc5cc(C6CC7(CO6)CC(n6ccc8c(N)ncnc86)C(O)C7O)ccc53)C4O)c(F)cn12.

What is the InChIKey of 7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(6-fluoro-3-methylimidazo[1,2-a]pyridin-7-yl)-9-hydroxy-2-oxaspiro[4.4]nonan-8-yl]oxymethyl]benzimidazol-5-yl]-2-oxaspiro[4.4]nonane-8,9-diol?

The InChIKey is MDYNQYUHHUERMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45FN12O6/c1-22-14-48-34-9-26(27(45)15-57(22)34)33-13-44(17-62-33)11-31(56-7-5-25-40(47)50-19-52-42(25)56)36(38(44)60)63-21-54-20-53-28-8-23(2-3-29(28)54)32-12-43(16-61-32)10-30(35(58)37(43)59)55-6-4-24-39(46)49-18-51-41(24)55/h2-9,14-15,18-20,30-33,35-38,58-60H,10-13,16-17,21H2,1H3,(H2,46,49,51)(H2,47,50,52).

What are the key properties of 7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(6-fluoro-3-methylimidazo[1,2-a]pyridin-7-yl)-9-hydroxy-2-oxaspiro[4.4]nonan-8-yl]oxymethyl]benzimidazol-5-yl]-2-oxaspiro[4.4]nonane-8,9-diol?

7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(6-fluoro-3-methylimidazo[1,2-a]pyridin-7-yl)-9-hydroxy-2-oxaspiro[4.4]nonan-8-yl]oxymethyl]benzimidazol-5-yl]-2-oxaspiro[4.4]nonane-8,9-diol has a molecular weight of 856.92 g/mol, XLogP of 4.10, 7 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-[1-[[7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(6-fluoro-3-methylimidazo[1,2-a]pyridin-7-yl)-9-hydroxy-2-oxaspiro[4.4]nonan-8-yl]oxymethyl]benzimidazol-5-yl]-2-oxaspiro[4.4]nonane-8,9-diol is sourced from PubChem (CID 163767920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).