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

C27H37N7O3S — CID 16903846

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

1-(3,4-dimethylphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 16903846) has the molecular formula C27H37N7O3S and a molecular weight of 539.71 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(3,4-dimethylphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 16903846
• Molecular Formula: C27H37N7O3S
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.27
• IUPAC Name: 1-(3,4-dimethylphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: CCCSc1nc(NCCOCC)c2cnn(CCNC(=O)C3CC(=O)N(c4ccc(C)c(C)c4)C3)c2n1
• InChI: InChI=1S/C27H37N7O3S/c1-5-13-38-27-31-24(28-10-12-37-6-2)22-16-30-34(25(22)32-27)11-9-29-26(36)20-15-23(35)33(17-20)21-8-7-18(3)19(4)14-21/h7-8,14,16,20H,5-6,9-13,15,17H2,1-4H3,(H,29,36)(H,28,31,32)
• InChIKey: ZUAJALNIQJULBO-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	3.56
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-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(3,4-dimethylphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide (CID 16903846) is 1-(3,4-dimethylphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[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-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-(3,4-dimethylphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide is CCCSc1nc(NCCOCC)c2cnn(CCNC(=O)C3CC(=O)N(c4ccc(C)c(C)c4)C3)c2n1.

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

The InChIKey is ZUAJALNIQJULBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O3S/c1-5-13-38-27-31-24(28-10-12-37-6-2)22-16-30-34(25(22)32-27)11-9-29-26(36)20-15-23(35)33(17-20)21-8-7-18(3)19(4)14-21/h7-8,14,16,20H,5-6,9-13,15,17H2,1-4H3,(H,29,36)(H,28,31,32).

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

1-(3,4-dimethylphenyl)-N-[2-[4-(2-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 539.71 g/mol, XLogP of 3.56, 13 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-ethoxyethylamino)-6-propylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 16903846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).