N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-tert-butyl-1,2-oxazole-3-carboxamide

C28H32N8O2 — CID 122419319

About N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-tert-butyl-1,2-oxazole-3-carboxamide

N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-tert-butyl-1,2-oxazole-3-carboxamide (PubChem CID 122419319) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 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]-5-tert-butyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-tert-butyl-1,2-oxazole-3-carboxamide
• PubChem CID: 122419319
• Molecular Formula: C28H32N8O2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.26
• IUPAC Name: N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-tert-butyl-1,2-oxazole-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cc(C(C)(C)C)on2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12
• InChI: InChI=1S/C28H32N8O2/c1-17-6-8-19(32-27(37)22-15-23(38-34-22)28(2,3)4)14-18(17)7-9-21-24-25(29)30-16-31-26(24)36(33-21)20-10-12-35(5)13-11-20/h6,8,14-16,20H,10-13H2,1-5H3,(H,32,37)(H2,29,30,31)
• InChIKey: ZOEGWLYOUOPKRJ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 127.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-5-tert-butyl-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-tert-butyl-1,2-oxazole-3-carboxamide (CID 122419319) is N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-tert-butyl-1,2-oxazole-3-carboxamide.

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]-5-tert-butyl-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-tert-butyl-1,2-oxazole-3-carboxamide is Cc1ccc(NC(=O)c2cc(C(C)(C)C)on2)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]-5-tert-butyl-1,2-oxazole-3-carboxamide?

The InChIKey is ZOEGWLYOUOPKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-17-6-8-19(32-27(37)22-15-23(38-34-22)28(2,3)4)14-18(17)7-9-21-24-25(29)30-16-31-26(24)36(33-21)20-10-12-35(5)13-11-20/h6,8,14-16,20H,10-13H2,1-5H3,(H,32,37)(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]-5-tert-butyl-1,2-oxazole-3-carboxamide?

N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-5-tert-butyl-1,2-oxazole-3-carboxamide has a molecular weight of 512.62 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 9 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]-5-tert-butyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 122419319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).