5-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one

C46H40FIN18O3 — CID 158079138

About 5-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one

5-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 158079138) has the molecular formula C46H40FIN18O3 and a molecular weight of 1038.85 g/mol. Its IUPAC name is 5-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 158079138
• Molecular Formula: C46H40FIN18O3
• Molecular Weight: 1038.85 g/mol
• Exact Mass: 1038.26
• IUPAC Name: 5-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc32)nc2c(C)nn(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)nc2c(C)nn(C)c2c1=O
• InChI: InChI=1S/C26H22FN9O2.C20H18IN9O/c1-13-6-4-5-7-17(13)36-19(31-21-14(2)32-34(3)23(21)26(36)38)11-35-25-20(24(28)29-12-30-25)22(33-35)15-8-9-18(37)16(27)10-15;1-10-6-4-5-7-12(10)30-13(25-15-11(2)26-28(3)16(15)20(30)31)8-29-19-14(17(21)27-29)18(22)23-9-24-19/h4-10,12,37H,11H2,1-3H3,(H2,28,29,30);4-7,9H,8H2,1-3H3,(H2,22,23,24)
• InChIKey: FMSRRHAFHTZAFH-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 264.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.85
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one (CID 158079138) is 5-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one is Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc32)nc2c(C)nn(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)nc2c(C)nn(C)c2c1=O.

What is the InChIKey of 5-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is FMSRRHAFHTZAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN9O2.C20H18IN9O/c1-13-6-4-5-7-17(13)36-19(31-21-14(2)32-34(3)23(21)26(36)38)11-35-25-20(24(28)29-12-30-25)22(33-35)15-8-9-18(37)16(27)10-15;1-10-6-4-5-7-12(10)30-13(25-15-11(2)26-28(3)16(15)20(30)31)8-29-19-14(17(21)27-29)18(22)23-9-24-19/h4-10,12,37H,11H2,1-3H3,(H2,28,29,30);4-7,9H,8H2,1-3H3,(H2,22,23,24).

What are the key properties of 5-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one?

5-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 1038.85 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-amino-3-(3-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 158079138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).