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

C26H22FN9O2 — CID 90292074

About 5-[[4-amino-3-(4-fluoro-3-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-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 90292074) has the molecular formula C26H22FN9O2 and a molecular weight of 511.52 g/mol. Its IUPAC name is 5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[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-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 90292074
• Molecular Formula: C26H22FN9O2
• Molecular Weight: 511.52 g/mol
• Exact Mass: 511.19
• IUPAC Name: 5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[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(F)c(O)c3)c3c(N)ncnc32)nc2c(C)nn(C)c2c1=O
• InChI: InChI=1S/C26H22FN9O2/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)15-8-9-16(27)18(37)10-15/h4-10,12,37H,11H2,1-3H3,(H2,28,29,30)
• InChIKey: WOZPBRWQLHMMJM-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 142.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.52
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[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-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one (CID 90292074) is 5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[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-(4-fluoro-3-hydroxyphenyl)pyrazolo[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-(4-fluoro-3-hydroxyphenyl)pyrazolo[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(F)c(O)c3)c3c(N)ncnc32)nc2c(C)nn(C)c2c1=O.

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

The InChIKey is WOZPBRWQLHMMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN9O2/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)15-8-9-16(27)18(37)10-15/h4-10,12,37H,11H2,1-3H3,(H2,28,29,30).

What are the key properties of 5-[[4-amino-3-(4-fluoro-3-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-(4-fluoro-3-hydroxyphenyl)pyrazolo[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 511.52 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[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 90292074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).