2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-(1H-indol-5-ylmethyl)formamide;molecular hydrogen

C27H32FN7O — CID 165406663

About 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-(1H-indol-5-ylmethyl)formamide;molecular hydrogen

2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-(1H-indol-5-ylmethyl)formamide;molecular hydrogen (PubChem CID 165406663) has the molecular formula C27H32FN7O and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-(1H-indol-5-ylmethyl)formamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-(1H-indol-5-ylmethyl)formamide;molecular hydrogen
• PubChem CID: 165406663
• Molecular Formula: C27H32FN7O
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.27
• IUPAC Name: 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-(1H-indol-5-ylmethyl)formamide;molecular hydrogen
• SMILES: Cc1ccc(-n2cc3c(N4CCCCC4)ncnc3n2)cc1F.O=CNCc1ccc2[nH]ccc2c1.[H][H].[H][H]
• InChI: InChI=1S/C17H18FN5.C10H10N2O.2H2/c1-12-5-6-13(9-15(12)18)23-10-14-16(21-23)19-11-20-17(14)22-7-3-2-4-8-22;13-7-11-6-8-1-2-10-9(5-8)3-4-12-10;;/h5-6,9-11H,2-4,7-8H2,1H3;1-5,7,12H,6H2,(H,11,13);2*1H
• InChIKey: MBNWRTHQICKVBX-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-(1H-indol-5-ylmethyl)formamide;molecular hydrogen?

The IUPAC name of 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-(1H-indol-5-ylmethyl)formamide;molecular hydrogen (CID 165406663) is 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-(1H-indol-5-ylmethyl)formamide;molecular hydrogen.

What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-(1H-indol-5-ylmethyl)formamide;molecular hydrogen?

The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-(1H-indol-5-ylmethyl)formamide;molecular hydrogen is Cc1ccc(-n2cc3c(N4CCCCC4)ncnc3n2)cc1F.O=CNCc1ccc2[nH]ccc2c1.[H][H].[H][H].

What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-(1H-indol-5-ylmethyl)formamide;molecular hydrogen?

The InChIKey is MBNWRTHQICKVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5.C10H10N2O.2H2/c1-12-5-6-13(9-15(12)18)23-10-14-16(21-23)19-11-20-17(14)22-7-3-2-4-8-22;13-7-11-6-8-1-2-10-9(5-8)3-4-12-10;;/h5-6,9-11H,2-4,7-8H2,1H3;1-5,7,12H,6H2,(H,11,13);2*1H.

What are the key properties of 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-(1H-indol-5-ylmethyl)formamide;molecular hydrogen?

2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-(1H-indol-5-ylmethyl)formamide;molecular hydrogen has a molecular weight of 489.60 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-(1H-indol-5-ylmethyl)formamide;molecular hydrogen is sourced from PubChem (CID 165406663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).