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

C34H39N9O3 — CID 157128250

About N-[4-[4-amino-3-[4-(4-propan-2-ylpiperazine-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-propan-2-ylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (PubChem CID 157128250) has the molecular formula C34H39N9O3 and a molecular weight of 621.75 g/mol. Its IUPAC name is N-[4-[4-amino-3-[4-(4-propan-2-ylpiperazine-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-propan-2-ylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
• PubChem CID: 157128250
• Molecular Formula: C34H39N9O3
• Molecular Weight: 621.75 g/mol
• Exact Mass: 621.32
• IUPAC Name: N-[4-[4-amino-3-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide
• SMILES: CC(C)N1CCN(C(=O)c2ccc(-c3nn(-c4ccc(NC(=O)Cc5cc(C(C)(C)C)on5)cc4)c4ncnc(N)c34)cc2)CC1
• InChI: InChI=1S/C34H39N9O3/c1-21(2)41-14-16-42(17-15-41)33(45)23-8-6-22(7-9-23)30-29-31(35)36-20-37-32(29)43(39-30)26-12-10-24(11-13-26)38-28(44)19-25-18-27(46-40-25)34(3,4)5/h6-13,18,20-21H,14-17,19H2,1-5H3,(H,38,44)(H2,35,36,37)
• InChIKey: AMIAKAYWTOIXMA-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 148.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	4.70
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-propan-2-ylpiperazine-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-propan-2-ylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide (CID 157128250) is N-[4-[4-amino-3-[4-(4-propan-2-ylpiperazine-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-propan-2-ylpiperazine-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-propan-2-ylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide is CC(C)N1CCN(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-propan-2-ylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-(5-tert-butyl-1,2-oxazol-3-yl)acetamide?

The InChIKey is AMIAKAYWTOIXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N9O3/c1-21(2)41-14-16-42(17-15-41)33(45)23-8-6-22(7-9-23)30-29-31(35)36-20-37-32(29)43(39-30)26-12-10-24(11-13-26)38-28(44)19-25-18-27(46-40-25)34(3,4)5/h6-13,18,20-21H,14-17,19H2,1-5H3,(H,38,44)(H2,35,36,37).

What are the key properties of N-[4-[4-amino-3-[4-(4-propan-2-ylpiperazine-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-propan-2-ylpiperazine-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 621.75 g/mol, XLogP of 4.70, 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-propan-2-ylpiperazine-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 157128250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).