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

C33H37N9O3 — CID 148770273

About N-[4-[4-amino-3-[4-(4-ethylpiperazine-1-carbonyl)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-ethylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (PubChem CID 148770273) has the molecular formula C33H37N9O3 and a molecular weight of 607.72 g/mol. Its IUPAC name is N-[4-[4-amino-3-[4-(4-ethylpiperazine-1-carbonyl)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-ethylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
• PubChem CID: 148770273
• Molecular Formula: C33H37N9O3
• Molecular Weight: 607.72 g/mol
• Exact Mass: 607.30
• IUPAC Name: N-[4-[4-amino-3-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
• SMILES: CCN1CCN(C(=O)c2ccc(-c3nn(-c4ccc(NC(=O)Cc5cc(C(C)(C)C)on5)cc4)c4ncnc(N)c34)cc2)CC1
• InChI: InChI=1S/C33H37N9O3/c1-5-40-14-16-41(17-15-40)32(44)22-8-6-21(7-9-22)29-28-30(34)35-20-36-31(28)42(38-29)25-12-10-23(11-13-25)37-27(43)19-24-18-26(45-39-24)33(2,3)4/h6-13,18,20H,5,14-17,19H2,1-4H3,(H,37,43)(H2,34,35,36)
• InChIKey: OIGORHOKQORSSO-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 148.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.72
LogP ≤ 5	4.31
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-ethylpiperazine-1-carbonyl)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-ethylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (CID 148770273) is N-[4-[4-amino-3-[4-(4-ethylpiperazine-1-carbonyl)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-ethylpiperazine-1-carbonyl)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-ethylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide is CCN1CCN(C(=O)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-(4-ethylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

The InChIKey is OIGORHOKQORSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N9O3/c1-5-40-14-16-41(17-15-40)32(44)22-8-6-21(7-9-22)29-28-30(34)35-20-36-31(28)42(38-29)25-12-10-23(11-13-25)37-27(43)19-24-18-26(45-39-24)33(2,3)4/h6-13,18,20H,5,14-17,19H2,1-4H3,(H,37,43)(H2,34,35,36).

What are the key properties of N-[4-[4-amino-3-[4-(4-ethylpiperazine-1-carbonyl)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-ethylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 607.72 g/mol, XLogP of 4.31, 7 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-ethylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 148770273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).