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

C23H21N9O2 — CID 90292081

About 5-[[4-amino-3-(3-hydroxyprop-1-ynyl)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-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 90292081) has the molecular formula C23H21N9O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 5-[[4-amino-3-(3-hydroxyprop-1-ynyl)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-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 90292081
• Molecular Formula: C23H21N9O2
• Molecular Weight: 455.48 g/mol
• Exact Mass: 455.18
• IUPAC Name: 5-[[4-amino-3-(3-hydroxyprop-1-ynyl)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(C#CCO)c3c(N)ncnc32)nc2c(C)nn(C)c2c1=O
• InChI: InChI=1S/C23H21N9O2/c1-13-7-4-5-9-16(13)32-17(27-19-14(2)28-30(3)20(19)23(32)34)11-31-22-18(21(24)25-12-26-22)15(29-31)8-6-10-33/h4-5,7,9,12,33H,10-11H2,1-3H3,(H2,24,25,26)
• InChIKey: FSNRXWSQVALBCA-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 142.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.48
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-amino-3-(3-hydroxyprop-1-ynyl)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-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one (CID 90292081) is 5-[[4-amino-3-(3-hydroxyprop-1-ynyl)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-(3-hydroxyprop-1-ynyl)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-(3-hydroxyprop-1-ynyl)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(C#CCO)c3c(N)ncnc32)nc2c(C)nn(C)c2c1=O.

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

The InChIKey is FSNRXWSQVALBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N9O2/c1-13-7-4-5-9-16(13)32-17(27-19-14(2)28-30(3)20(19)23(32)34)11-31-22-18(21(24)25-12-26-22)15(29-31)8-6-10-33/h4-5,7,9,12,33H,10-11H2,1-3H3,(H2,24,25,26).

What are the key properties of 5-[[4-amino-3-(3-hydroxyprop-1-ynyl)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-(3-hydroxyprop-1-ynyl)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 455.48 g/mol, XLogP of 0.85, 3 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-hydroxyprop-1-ynyl)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 90292081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).