3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one

C₂₈H₂₅N₅O₃ — CID 130306768

About 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one

3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one (PubChem CID 130306768) has the molecular formula C₂₈H₂₅N₅O₃ and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one
• PubChem CID: 130306768
• Molecular Formula: C₂₈H₂₅N₅O₃
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.20
• IUPAC Name: 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one
• SMILES: COc1ccccc1-n1c(Cn2nc(C#C[C@@H](C)O)c3c(C)ncnc32)cc2cccc(C)c2c1=O
• InChI: InChI=1S/C28H25N5O3/c1-17-8-7-9-20-14-21(33(28(35)25(17)20)23-10-5-6-11-24(23)36-4)15-32-27-26(19(3)29-16-30-27)22(31-32)13-12-18(2)34/h5-11,14,16,18,34H,15H2,1-4H3/t18-/m1/s1
• InChIKey: BTEWYMXYMVFHKT-GOSISDBHSA-N
• XLogP: 3.54
• TPSA: 95.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one?

The IUPAC name of 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one (CID 130306768) is 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one.

What is the SMILES notation for 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one?

The canonical SMILES for 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one is COc1ccccc1-n1c(Cn2nc(C#C[C@@H](C)O)c3c(C)ncnc32)cc2cccc(C)c2c1=O.

What is the InChIKey of 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one?

The InChIKey is BTEWYMXYMVFHKT-GOSISDBHSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-17-8-7-9-20-14-21(33(28(35)25(17)20)23-10-5-6-11-24(23)36-4)15-32-27-26(19(3)29-16-30-27)22(31-32)13-12-18(2)34/h5-11,14,16,18,34H,15H2,1-4H3/t18-/m1/s1.

What are the key properties of 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one?

3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one has a molecular weight of 479.54 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(3R)-3-hydroxybut-1-ynyl]-4-methylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(2-methoxyphenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 130306768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130306768 — identifiers, structure, computed properties (public domain)

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