N-[4-[4-amino-3-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide

C32H36N8O2 — CID 157072508

About N-[4-[4-amino-3-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide

N-[4-[4-amino-3-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (PubChem CID 157072508) has the molecular formula C32H36N8O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is N-[4-[4-amino-3-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-3-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
• PubChem CID: 157072508
• Molecular Formula: C32H36N8O2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.30
• IUPAC Name: N-[4-[4-amino-3-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
• SMILES: CN1CCC(c2ccc(-c3nn(-c4ccc(NC(=O)Cc5cc(C(C)(C)C)on5)cc4)c4ncnc(N)c34)cc2)CC1
• InChI: InChI=1S/C32H36N8O2/c1-32(2,3)26-17-24(38-42-26)18-27(41)36-23-9-11-25(12-10-23)40-31-28(30(33)34-19-35-31)29(37-40)22-7-5-20(6-8-22)21-13-15-39(4)16-14-21/h5-12,17,19,21H,13-16,18H2,1-4H3,(H,36,41)(H2,33,34,35)
• InChIKey: ZFGSFQULJTYARO-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 127.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

The IUPAC name of N-[4-[4-amino-3-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (CID 157072508) is N-[4-[4-amino-3-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide.

What is the SMILES notation for N-[4-[4-amino-3-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

The canonical SMILES for N-[4-[4-amino-3-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide is CN1CCC(c2ccc(-c3nn(-c4ccc(NC(=O)Cc5cc(C(C)(C)C)on5)cc4)c4ncnc(N)c34)cc2)CC1.

What is the InChIKey of N-[4-[4-amino-3-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

The InChIKey is ZFGSFQULJTYARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O2/c1-32(2,3)26-17-24(38-42-26)18-27(41)36-23-9-11-25(12-10-23)40-31-28(30(33)34-19-35-31)29(37-40)22-7-5-20(6-8-22)21-13-15-39(4)16-14-21/h5-12,17,19,21H,13-16,18H2,1-4H3,(H,36,41)(H2,33,34,35).

What are the key properties of N-[4-[4-amino-3-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

N-[4-[4-amino-3-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 564.69 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-3-[4-(1-methylpiperidin-4-yl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 157072508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).