N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-fluorobenzamide

C27H26FN7O — CID 122419242

About N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-fluorobenzamide

N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-fluorobenzamide (PubChem CID 122419242) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-fluorobenzamide
• PubChem CID: 122419242
• Molecular Formula: C27H26FN7O
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.22
• IUPAC Name: N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-fluorobenzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(F)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12
• InChI: InChI=1S/C27H26FN7O/c1-17-6-8-21(32-27(36)19-4-3-5-20(28)14-19)15-18(17)7-9-23-24-25(29)30-16-31-26(24)35(33-23)22-10-12-34(2)13-11-22/h3-6,8,14-16,22H,10-13H2,1-2H3,(H,32,36)(H2,29,30,31)
• InChIKey: KPAZMPVHVKJLBT-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 101.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-fluorobenzamide?

The IUPAC name of N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-fluorobenzamide (CID 122419242) is N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-fluorobenzamide.

What is the SMILES notation for N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-fluorobenzamide?

The canonical SMILES for N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-fluorobenzamide is Cc1ccc(NC(=O)c2cccc(F)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12.

What is the InChIKey of N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-fluorobenzamide?

The InChIKey is KPAZMPVHVKJLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O/c1-17-6-8-21(32-27(36)19-4-3-5-20(28)14-19)15-18(17)7-9-23-24-25(29)30-16-31-26(24)35(33-23)22-10-12-34(2)13-11-22/h3-6,8,14-16,22H,10-13H2,1-2H3,(H,32,36)(H2,29,30,31).

What are the key properties of N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-fluorobenzamide?

N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-fluorobenzamide has a molecular weight of 483.55 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-3-fluorobenzamide is sourced from PubChem (CID 122419242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).