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

C23H32N6O4S — CID 16904846

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

2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (PubChem CID 16904846) has the molecular formula C23H32N6O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
• PubChem CID: 16904846
• Molecular Formula: C23H32N6O4S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.22
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide
• SMILES: COCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)Cc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C23H32N6O4S/c1-15(2)34-23-27-21(25-9-11-31-3)17-14-26-29(22(17)28-23)10-8-24-20(30)13-16-6-7-18(32-4)19(12-16)33-5/h6-7,12,14-15H,8-11,13H2,1-5H3,(H,24,30)(H,25,27,28)
• InChIKey: SQRIXRUKPNKFGZ-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	2.76
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-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide (CID 16904846) is 2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide.

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

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is COCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)Cc1ccc(OC)c(OC)c1.

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

The InChIKey is SQRIXRUKPNKFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4S/c1-15(2)34-23-27-21(25-9-11-31-3)17-14-26-29(22(17)28-23)10-8-24-20(30)13-16-6-7-18(32-4)19(12-16)33-5/h6-7,12,14-15H,8-11,13H2,1-5H3,(H,24,30)(H,25,27,28).

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

2-(3,4-dimethoxyphenyl)-N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide has a molecular weight of 488.61 g/mol, XLogP of 2.76, 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-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 16904846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).