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

C24H31N7O3S — CID 16901339

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

1-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 16901339) has the molecular formula C24H31N7O3S and a molecular weight of 497.63 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 16901339
• Molecular Formula: C24H31N7O3S
• Molecular Weight: 497.63 g/mol
• Exact Mass: 497.22
• IUPAC Name: 1-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: COCCNc1nc(SC)nc2c1cnn2CCNC(=O)C1CC(=O)N(c2ccc(C)c(C)c2)C1
• InChI: InChI=1S/C24H31N7O3S/c1-15-5-6-18(11-16(15)2)30-14-17(12-20(30)32)23(33)26-7-9-31-22-19(13-27-31)21(25-8-10-34-3)28-24(29-22)35-4/h5-6,11,13,17H,7-10,12,14H2,1-4H3,(H,26,33)(H,25,28,29)
• InChIKey: QQYLYIDFNXKIDU-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.63
LogP ≤ 5	2.39
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 1-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 16901339) is 1-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide.

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

The canonical SMILES for 1-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide is COCCNc1nc(SC)nc2c1cnn2CCNC(=O)C1CC(=O)N(c2ccc(C)c(C)c2)C1.

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

The InChIKey is QQYLYIDFNXKIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3S/c1-15-5-6-18(11-16(15)2)30-14-17(12-20(30)32)23(33)26-7-9-31-22-19(13-27-31)21(25-8-10-34-3)28-24(29-22)35-4/h5-6,11,13,17H,7-10,12,14H2,1-4H3,(H,26,33)(H,25,28,29).

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

1-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 497.63 g/mol, XLogP of 2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyethylamino)-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 16901339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).