4-amino-5-(4-hydroxyphenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C23H19F5N8O2 — CID 122616792

About 4-amino-5-(4-hydroxyphenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-(4-hydroxyphenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 122616792) has the molecular formula C23H19F5N8O2 and a molecular weight of 537.47 g/mol. Its IUPAC name is 4-amino-5-(4-hydroxyphenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-5-(4-hydroxyphenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 122616792
• Molecular Formula: C23H19F5N8O2
• Molecular Weight: 537.47 g/mol
• Exact Mass: 537.17
• IUPAC Name: 4-amino-5-(4-hydroxyphenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: [2H]C([2H])([2H])n1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)c3ccc(O)cc3)nc(CCC(F)(F)C(F)(F)F)nc21
• InChI: InChI=1S/C23H19F5N8O2/c1-21(10-3-5-11(37)6-4-10)14-16(29)33-18(34-17(14)35-20(21)38)15-12-9-30-36(2)19(12)32-13(31-15)7-8-22(24,25)23(26,27)28/h3-6,9,37H,7-8H2,1-2H3,(H3,29,33,34,35,38)/i2D3
• InChIKey: ZLSXQZAHHOJFLF-BMSJAHLVSA-N
• XLogP: 3.50
• TPSA: 144.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.47
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-hydroxyphenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-5-(4-hydroxyphenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 122616792) is 4-amino-5-(4-hydroxyphenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-5-(4-hydroxyphenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-5-(4-hydroxyphenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is [2H]C([2H])([2H])n1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)c3ccc(O)cc3)nc(CCC(F)(F)C(F)(F)F)nc21.

What is the InChIKey of 4-amino-5-(4-hydroxyphenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is ZLSXQZAHHOJFLF-BMSJAHLVSA-N. The full InChI is InChI=1S/C23H19F5N8O2/c1-21(10-3-5-11(37)6-4-10)14-16(29)33-18(34-17(14)35-20(21)38)15-12-9-30-36(2)19(12)32-13(31-15)7-8-22(24,25)23(26,27)28/h3-6,9,37H,7-8H2,1-2H3,(H3,29,33,34,35,38)/i2D3.

What are the key properties of 4-amino-5-(4-hydroxyphenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-5-(4-hydroxyphenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 537.47 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-(4-hydroxyphenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 122616792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).