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

C25H21N9O2 — CID 58158349

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

5-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 58158349) has the molecular formula C25H21N9O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 5-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 58158349
• Molecular Formula: C25H21N9O2
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.18
• IUPAC Name: 5-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2cnn(C)c2c1=O
• InChI: InChI=1S/C25H21N9O2/c1-14-6-3-4-9-18(14)34-19(30-17-11-29-32(2)22(17)25(34)36)12-33-24-20(23(26)27-13-28-24)21(31-33)15-7-5-8-16(35)10-15/h3-11,13,35H,12H2,1-2H3,(H2,26,27,28)
• InChIKey: BVYMQVWBRDQOGP-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 142.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one (CID 58158349) is 5-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 5-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one is Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2cnn(C)c2c1=O.

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

The InChIKey is BVYMQVWBRDQOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N9O2/c1-14-6-3-4-9-18(14)34-19(30-17-11-29-32(2)22(17)25(34)36)12-33-24-20(23(26)27-13-28-24)21(31-33)15-7-5-8-16(35)10-15/h3-11,13,35H,12H2,1-2H3,(H2,26,27,28).

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

5-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 479.50 g/mol, XLogP of 2.57, 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-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1-methyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 58158349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).