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

C25H30N6O2S — CID 16904852

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

N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide (PubChem CID 16904852) has the molecular formula C25H30N6O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
• PubChem CID: 16904852
• Molecular Formula: C25H30N6O2S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.22
• IUPAC Name: N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide
• SMILES: COCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)Cc1cccc2ccccc12
• InChI: InChI=1S/C25H30N6O2S/c1-17(2)34-25-29-23(27-12-14-33-3)21-16-28-31(24(21)30-25)13-11-26-22(32)15-19-9-6-8-18-7-4-5-10-20(18)19/h4-10,16-17H,11-15H2,1-3H3,(H,26,32)(H,27,29,30)
• InChIKey: OLESIDYMHLDRRV-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide?

The IUPAC name of N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide (CID 16904852) is N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide.

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

The canonical SMILES for N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide is COCCNc1nc(SC(C)C)nc2c1cnn2CCNC(=O)Cc1cccc2ccccc12.

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

The InChIKey is OLESIDYMHLDRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2S/c1-17(2)34-25-29-23(27-12-14-33-3)21-16-28-31(24(21)30-25)13-11-26-22(32)15-19-9-6-8-18-7-4-5-10-20(18)19/h4-10,16-17H,11-15H2,1-3H3,(H,26,32)(H,27,29,30).

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

N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide has a molecular weight of 478.62 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2-methoxyethylamino)-6-propan-2-ylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 16904852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).