N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C23H28FN7O3S — CID 16901486

About N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 16901486) has the molecular formula C23H28FN7O3S and a molecular weight of 501.59 g/mol. Its IUPAC name is N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 16901486
• Molecular Formula: C23H28FN7O3S
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.20
• IUPAC Name: N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: CCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)C1CC(=O)N(c2ccc(F)cc2)C1
• InChI: InChI=1S/C23H28FN7O3S/c1-3-34-11-9-25-20-18-13-27-31(21(18)29-23(28-20)35-2)10-8-26-22(33)15-12-19(32)30(14-15)17-6-4-16(24)5-7-17/h4-7,13,15H,3,8-12,14H2,1-2H3,(H,26,33)(H,25,28,29)
• InChIKey: WBNKTKYBGLJYHL-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	2.31
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-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 16901486) is N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is CCOCCNc1nc(SC)nc2c1cnn2CCNC(=O)C1CC(=O)N(c2ccc(F)cc2)C1.

What is the InChIKey of N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is WBNKTKYBGLJYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O3S/c1-3-34-11-9-25-20-18-13-27-31(21(18)29-23(28-20)35-2)10-8-26-22(33)15-12-19(32)30(14-15)17-6-4-16(24)5-7-17/h4-7,13,15H,3,8-12,14H2,1-2H3,(H,26,33)(H,25,28,29).

What are the key properties of N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?

N-[2-[4-(2-ethoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 501.59 g/mol, XLogP of 2.31, 11 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-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 16901486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).