4-amino-5-(4-iodophenyl)-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

C23H18F5IN8O — CID 122616710

About 4-amino-5-(4-iodophenyl)-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-iodophenyl)-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 122616710) has the molecular formula C23H18F5IN8O and a molecular weight of 647.36 g/mol. Its IUPAC name is 4-amino-5-(4-iodophenyl)-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-iodophenyl)-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: 122616710
• Molecular Formula: C23H18F5IN8O
• Molecular Weight: 647.36 g/mol
• Exact Mass: 647.08
• IUPAC Name: 4-amino-5-(4-iodophenyl)-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(I)cc3)nc(CCC(F)(F)C(F)(F)F)nc21
• InChI: InChI=1S/C23H18F5IN8O/c1-21(10-3-5-11(29)6-4-10)14-16(30)34-18(35-17(14)36-20(21)38)15-12-9-31-37(2)19(12)33-13(32-15)7-8-22(24,25)23(26,27)28/h3-6,9H,7-8H2,1-2H3,(H3,30,34,35,36,38)/i2D3
• InChIKey: DNQIBTSYXMKRJV-BMSJAHLVSA-N
• XLogP: 4.40
• TPSA: 124.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.36
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-iodophenyl)-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-iodophenyl)-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 122616710) is 4-amino-5-(4-iodophenyl)-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-iodophenyl)-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-iodophenyl)-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(I)cc3)nc(CCC(F)(F)C(F)(F)F)nc21.

What is the InChIKey of 4-amino-5-(4-iodophenyl)-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 DNQIBTSYXMKRJV-BMSJAHLVSA-N. The full InChI is InChI=1S/C23H18F5IN8O/c1-21(10-3-5-11(29)6-4-10)14-16(30)34-18(35-17(14)36-20(21)38)15-12-9-31-37(2)19(12)33-13(32-15)7-8-22(24,25)23(26,27)28/h3-6,9H,7-8H2,1-2H3,(H3,30,34,35,36,38)/i2D3.

What are the key properties of 4-amino-5-(4-iodophenyl)-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-iodophenyl)-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 647.36 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-(4-iodophenyl)-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 122616710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).