2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

C22H30N6O4S — CID 16901458

About 2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide

2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16901458) has the molecular formula C22H30N6O4S and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
• PubChem CID: 16901458
• Molecular Formula: C22H30N6O4S
• Molecular Weight: 474.59 g/mol
• Exact Mass: 474.20
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
• SMILES: CCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)Cc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C22H30N6O4S/c1-5-32-11-9-24-20-16-14-25-28(21(16)27-22(26-20)33-4)10-8-23-19(29)13-15-6-7-17(30-2)18(12-15)31-3/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,23,29)(H,24,26,27)
• InChIKey: VFKOEILMLMMAML-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.59
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16901458) is 2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

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

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is CCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)Cc1ccc(OC)c(OC)c1.

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

The InChIKey is VFKOEILMLMMAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4S/c1-5-32-11-9-24-20-16-14-25-28(21(16)27-22(26-20)33-4)10-8-23-19(29)13-15-6-7-17(30-2)18(12-15)31-3/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,23,29)(H,24,26,27).

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

2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 474.59 g/mol, XLogP of 2.37, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16901458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).