5-amino-2-[1-[[5-[1-[[5-[3-[5-amino-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]-3-[5-hydroxy-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one

C₆₂H₃₄F₁₆N₂₀O₄ — CID 153217276

About 5-amino-2-[1-[[5-[1-[[5-[3-[5-amino-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]-3-[5-hydroxy-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one

5-amino-2-[1-[[5-[1-[[5-[3-[5-amino-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]-3-[5-hydroxy-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 153217276) has the molecular formula C₆₂H₃₄F₁₆N₂₀O₄ and a molecular weight of 1427.06 g/mol. Its IUPAC name is 5-amino-2-[1-[[5-[1-[[5-[3-[5-amino-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]-3-[5-hydroxy-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-amino-2-[1-[[5-[1-[[5-[3-[5-amino-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]-3-[5-hydroxy-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 153217276
• Molecular Formula: C₆₂H₃₄F₁₆N₂₀O₄
• Molecular Weight: 1427.06 g/mol
• Exact Mass: 1426.28
• IUPAC Name: 5-amino-2-[1-[[5-[1-[[5-[3-[5-amino-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]-3-[5-hydroxy-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: NC1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4cc(-c5ccc6c(-c7ncc8c(n7)NC(=O)C8(O)C(F)(F)C(F)(F)F)nn(Cc7cc(-c8ccc9c(-c%10ncc%11c(n%10)NC(=O)C%11(N)C(F)(F)C(F)(F)F)nn(Cc%10ccccc%10F)c9n8)ccc7F)c6n5)ccc4F)c4ncccc34)ncc21
• InChI: InChI=1S/C62H34F16N20O4/c63-35-6-2-1-4-26(35)21-97-50-30(41(94-97)47-82-18-32-43(87-47)90-52(99)55(32,79)58(66,67)61(73,74)75)9-13-38(85-50)25-8-12-37(65)28(17-25)23-98-51-31(42(95-98)48-84-20-34-45(89-48)92-54(101)57(34,102)59(68,69)62(76,77)78)10-14-39(86-51)24-7-11-36(64)27(16-24)22-96-49-29(5-3-15-81-49)40(93-96)46-83-19-33-44(88-46)91-53(100)56(33,80)60(70,71)72/h1-20,102H,21-23,79-80H2,(H,82,87,90,99)(H,83,88,91,100)(H,84,89,92,101)
• InChIKey: WMYOXGLALPALMA-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 329.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1427.06
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[1-[[5-[1-[[5-[3-[5-amino-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]-3-[5-hydroxy-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 5-amino-2-[1-[[5-[1-[[5-[3-[5-amino-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]-3-[5-hydroxy-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 153217276) is 5-amino-2-[1-[[5-[1-[[5-[3-[5-amino-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]-3-[5-hydroxy-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 5-amino-2-[1-[[5-[1-[[5-[3-[5-amino-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]-3-[5-hydroxy-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 5-amino-2-[1-[[5-[1-[[5-[3-[5-amino-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]-3-[5-hydroxy-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is NC1(C(F)(F)F)C(=O)Nc2nc(-c3nn(Cc4cc(-c5ccc6c(-c7ncc8c(n7)NC(=O)C8(O)C(F)(F)C(F)(F)F)nn(Cc7cc(-c8ccc9c(-c%10ncc%11c(n%10)NC(=O)C%11(N)C(F)(F)C(F)(F)F)nn(Cc%10ccccc%10F)c9n8)ccc7F)c6n5)ccc4F)c4ncccc34)ncc21.

What is the InChIKey of 5-amino-2-[1-[[5-[1-[[5-[3-[5-amino-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]-3-[5-hydroxy-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is WMYOXGLALPALMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H34F16N20O4/c63-35-6-2-1-4-26(35)21-97-50-30(41(94-97)47-82-18-32-43(87-47)90-52(99)55(32,79)58(66,67)61(73,74)75)9-13-38(85-50)25-8-12-37(65)28(17-25)23-98-51-31(42(95-98)48-84-20-34-45(89-48)92-54(101)57(34,102)59(68,69)62(76,77)78)10-14-39(86-51)24-7-11-36(64)27(16-24)22-96-49-29(5-3-15-81-49)40(93-96)46-83-19-33-44(88-46)91-53(100)56(33,80)60(70,71)72/h1-20,102H,21-23,79-80H2,(H,82,87,90,99)(H,83,88,91,100)(H,84,89,92,101).

What are the key properties of 5-amino-2-[1-[[5-[1-[[5-[3-[5-amino-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]-3-[5-hydroxy-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

5-amino-2-[1-[[5-[1-[[5-[3-[5-amino-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]-3-[5-hydroxy-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 1427.06 g/mol, XLogP of 9.50, 13 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[1-[[5-[1-[[5-[3-[5-amino-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]-3-[5-hydroxy-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrazolo[5,4-b]pyridin-6-yl]-2-fluorophenyl]methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 153217276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153217276 — identifiers, structure, computed properties (public domain)

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