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

C33H39N9O2 — CID 149046478

About N-[4-[4-amino-3-[4-[(4-ethylpiperazin-1-yl)methyl]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-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (PubChem CID 149046478) has the molecular formula C33H39N9O2 and a molecular weight of 593.74 g/mol. Its IUPAC name is N-[4-[4-amino-3-[4-[(4-ethylpiperazin-1-yl)methyl]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-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
• PubChem CID: 149046478
• Molecular Formula: C33H39N9O2
• Molecular Weight: 593.74 g/mol
• Exact Mass: 593.32
• IUPAC Name: N-[4-[4-amino-3-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
• SMILES: CCN1CCN(Cc2ccc(-c3nn(-c4ccc(NC(=O)Cc5cc(C(C)(C)C)on5)cc4)c4ncnc(N)c34)cc2)CC1
• InChI: InChI=1S/C33H39N9O2/c1-5-40-14-16-41(17-15-40)20-22-6-8-23(9-7-22)30-29-31(34)35-21-36-32(29)42(38-30)26-12-10-24(11-13-26)37-28(43)19-25-18-27(44-39-25)33(2,3)4/h6-13,18,21H,5,14-17,19-20H2,1-4H3,(H,37,43)(H2,34,35,36)
• InChIKey: QIRTYBOPDUZPGZ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 131.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.74
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-[4-[(4-ethylpiperazin-1-yl)methyl]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-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (CID 149046478) is N-[4-[4-amino-3-[4-[(4-ethylpiperazin-1-yl)methyl]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-[(4-ethylpiperazin-1-yl)methyl]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-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide is CCN1CCN(Cc2ccc(-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-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

The InChIKey is QIRTYBOPDUZPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N9O2/c1-5-40-14-16-41(17-15-40)20-22-6-8-23(9-7-22)30-29-31(34)35-21-36-32(29)42(38-30)26-12-10-24(11-13-26)37-28(43)19-25-18-27(44-39-25)33(2,3)4/h6-13,18,21H,5,14-17,19-20H2,1-4H3,(H,37,43)(H2,34,35,36).

What are the key properties of N-[4-[4-amino-3-[4-[(4-ethylpiperazin-1-yl)methyl]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-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 593.74 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-3-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 149046478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).