2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-[(3-fluorothieno[2,3-c]pyridin-5-yl)methyl]formamide;molecular hydrogen

C26H27F2N7OS — CID 165406927

About 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-[(3-fluorothieno[2,3-c]pyridin-5-yl)methyl]formamide;molecular hydrogen

2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-[(3-fluorothieno[2,3-c]pyridin-5-yl)methyl]formamide;molecular hydrogen (PubChem CID 165406927) has the molecular formula C26H27F2N7OS and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-[(3-fluorothieno[2,3-c]pyridin-5-yl)methyl]formamide;molecular hydrogen.

Molecular Properties

• Compound Name: 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-[(3-fluorothieno[2,3-c]pyridin-5-yl)methyl]formamide;molecular hydrogen
• PubChem CID: 165406927
• Molecular Formula: C26H27F2N7OS
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.20
• IUPAC Name: 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-[(3-fluorothieno[2,3-c]pyridin-5-yl)methyl]formamide;molecular hydrogen
• SMILES: Cc1ccc(-n2cc3c(N4CCCCC4)ncnc3n2)cc1F.O=CNCc1cc2c(F)csc2cn1.[H][H]
• InChI: InChI=1S/C17H18FN5.C9H7FN2OS.H2/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;10-8-4-14-9-3-12-6(1-7(8)9)2-11-5-13;/h5-6,9-11H,2-4,7-8H2,1H3;1,3-5H,2H2,(H,11,13);1H
• InChIKey: ZCZICJNGTXEMFY-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(3-fluorothieno[2,3-c]pyridin-5-yl)methyl]formamide;molecular hydrogen?

The IUPAC name of 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-[(3-fluorothieno[2,3-c]pyridin-5-yl)methyl]formamide;molecular hydrogen (CID 165406927) is 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-[(3-fluorothieno[2,3-c]pyridin-5-yl)methyl]formamide;molecular hydrogen.

What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-[(3-fluorothieno[2,3-c]pyridin-5-yl)methyl]formamide;molecular hydrogen?

The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-[(3-fluorothieno[2,3-c]pyridin-5-yl)methyl]formamide;molecular hydrogen is Cc1ccc(-n2cc3c(N4CCCCC4)ncnc3n2)cc1F.O=CNCc1cc2c(F)csc2cn1.[H][H].

What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-[(3-fluorothieno[2,3-c]pyridin-5-yl)methyl]formamide;molecular hydrogen?

The InChIKey is ZCZICJNGTXEMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5.C9H7FN2OS.H2/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;10-8-4-14-9-3-12-6(1-7(8)9)2-11-5-13;/h5-6,9-11H,2-4,7-8H2,1H3;1,3-5H,2H2,(H,11,13);1H.

What are the key properties of 2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-[(3-fluorothieno[2,3-c]pyridin-5-yl)methyl]formamide;molecular hydrogen?

2-(3-fluoro-4-methylphenyl)-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidine;N-[(3-fluorothieno[2,3-c]pyridin-5-yl)methyl]formamide;molecular hydrogen has a molecular weight of 523.61 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(3-fluorothieno[2,3-c]pyridin-5-yl)methyl]formamide;molecular hydrogen is sourced from PubChem (CID 165406927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).