8-[1-[(5-oxopyrrolidin-3-yl)-(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

C34H49N7O4Si — CID 66893522

About 8-[1-[(5-oxopyrrolidin-3-yl)-(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione

8-[1-[(5-oxopyrrolidin-3-yl)-(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (PubChem CID 66893522) has the molecular formula C34H49N7O4Si and a molecular weight of 647.90 g/mol. Its IUPAC name is 8-[1-[(5-oxopyrrolidin-3-yl)-(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[1-[(5-oxopyrrolidin-3-yl)-(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
• PubChem CID: 66893522
• Molecular Formula: C34H49N7O4Si
• Molecular Weight: 647.90 g/mol
• Exact Mass: 647.36
• IUPAC Name: 8-[1-[(5-oxopyrrolidin-3-yl)-(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
• SMILES: CCCn1c(=O)c2c(nc(-c3cnn(C(c4ccc(C(C)C)cc4)C4CNC(=O)C4)c3)n2COCC[Si](C)(C)C)n(CCC)c1=O
• InChI: InChI=1S/C34H49N7O4Si/c1-8-14-38-32-30(33(43)39(15-9-2)34(38)44)40(22-45-16-17-46(5,6)7)31(37-32)27-20-36-41(21-27)29(26-18-28(42)35-19-26)25-12-10-24(11-13-25)23(3)4/h10-13,20-21,23,26,29H,8-9,14-19,22H2,1-7H3,(H,35,42)
• InChIKey: DGGFQKLNHOOKQQ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 117.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.90
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[1-[(5-oxopyrrolidin-3-yl)-(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

The IUPAC name of 8-[1-[(5-oxopyrrolidin-3-yl)-(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione (CID 66893522) is 8-[1-[(5-oxopyrrolidin-3-yl)-(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione.

What is the SMILES notation for 8-[1-[(5-oxopyrrolidin-3-yl)-(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

The canonical SMILES for 8-[1-[(5-oxopyrrolidin-3-yl)-(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is CCCn1c(=O)c2c(nc(-c3cnn(C(c4ccc(C(C)C)cc4)C4CNC(=O)C4)c3)n2COCC[Si](C)(C)C)n(CCC)c1=O.

What is the InChIKey of 8-[1-[(5-oxopyrrolidin-3-yl)-(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

The InChIKey is DGGFQKLNHOOKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N7O4Si/c1-8-14-38-32-30(33(43)39(15-9-2)34(38)44)40(22-45-16-17-46(5,6)7)31(37-32)27-20-36-41(21-27)29(26-18-28(42)35-19-26)25-12-10-24(11-13-25)23(3)4/h10-13,20-21,23,26,29H,8-9,14-19,22H2,1-7H3,(H,35,42).

What are the key properties of 8-[1-[(5-oxopyrrolidin-3-yl)-(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione?

8-[1-[(5-oxopyrrolidin-3-yl)-(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione has a molecular weight of 647.90 g/mol, XLogP of 5.20, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[(5-oxopyrrolidin-3-yl)-(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]-1,3-dipropyl-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione is sourced from PubChem (CID 66893522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).