N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide

C23H32N6O3S — CID 16904984

About N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide

N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide (PubChem CID 16904984) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide
• PubChem CID: 16904984
• Molecular Formula: C23H32N6O3S
• Molecular Weight: 472.62 g/mol
• Exact Mass: 472.23
• IUPAC Name: N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide
• SMILES: CCOCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)COc1ccc(C)cc1
• InChI: InChI=1S/C23H32N6O3S/c1-5-31-13-11-25-21-19-14-26-29(22(19)28-23(27-21)33-16(2)3)12-10-24-20(30)15-32-18-8-6-17(4)7-9-18/h6-9,14,16H,5,10-13,15H2,1-4H3,(H,24,30)(H,25,27,28)
• InChIKey: ZFKVXGWORZKFLG-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 103.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.62
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide?

The IUPAC name of N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide (CID 16904984) is N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide.

What is the SMILES notation for N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide?

The canonical SMILES for N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide is CCOCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)COc1ccc(C)cc1.

What is the InChIKey of N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide?

The InChIKey is ZFKVXGWORZKFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O3S/c1-5-31-13-11-25-21-19-14-26-29(22(19)28-23(27-21)33-16(2)3)12-10-24-20(30)15-32-18-8-6-17(4)7-9-18/h6-9,14,16H,5,10-13,15H2,1-4H3,(H,24,30)(H,25,27,28).

What are the key properties of N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide?

N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide has a molecular weight of 472.62 g/mol, XLogP of 3.28, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-ethoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 16904984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).