8-(1-benzylpyrazol-4-yl)-1-propyl-2-pyrrolidin-1-yl-7-(2-trimethylsilylethoxymethyl)purin-6-one

C28H39N7O2Si — CID 67135123

IUPAC8-(1-benzylpyrazol-4-yl)-1-propyl-2-pyrrolidin-1-yl-7-(2-trimethylsilylethoxymethyl)purin-6-one
SMILESCCCn1c(N2CCCC2)nc2nc(-c3cnn(Cc4ccccc4)c3)n(COCC[Si](C)(C)C)c2c1=O
InChIInChI=1S/C28H39N7O2Si/c1-5-13-34-27(36)24-25(31-28(34)32-14-9-10-15-32)30-26(35(24)21-37-16-17-38(2,3)4)23-18-29-33(20-23)19-22-11-7-6-8-12-22/h6-8,11-12,18,20H,5,9-10,13-17,19,21H2,1-4H3
InChIKeyVZAVTIULIAKCNN-UHFFFAOYSA-N
MW533.75 g/mol
LogP4.83
Rot. Bonds11

About 8-(1-benzylpyrazol-4-yl)-1-propyl-2-pyrrolidin-1-yl-7-(2-trimethylsilylethoxymethyl)purin-6-one

8-(1-benzylpyrazol-4-yl)-1-propyl-2-pyrrolidin-1-yl-7-(2-trimethylsilylethoxymethyl)purin-6-one (PubChem CID 67135123) has the molecular formula C28H39N7O2Si and a molecular weight of 533.75 g/mol. Its IUPAC name is 8-(1-benzylpyrazol-4-yl)-1-propyl-2-pyrrolidin-1-yl-7-(2-trimethylsilylethoxymethyl)purin-6-one.

Molecular Properties

Compound Name8-(1-benzylpyrazol-4-yl)-1-propyl-2-pyrrolidin-1-yl-7-(2-trimethylsilylethoxymethyl)purin-6-one
PubChem CID67135123
Molecular FormulaC28H39N7O2Si
Molecular Weight533.75 g/mol
Exact Mass533.29
IUPAC Name8-(1-benzylpyrazol-4-yl)-1-propyl-2-pyrrolidin-1-yl-7-(2-trimethylsilylethoxymethyl)purin-6-one
SMILESCCCn1c(N2CCCC2)nc2nc(-c3cnn(Cc4ccccc4)c3)n(COCC[Si](C)(C)C)c2c1=O
InChIInChI=1S/C28H39N7O2Si/c1-5-13-34-27(36)24-25(31-28(34)32-14-9-10-15-32)30-26(35(24)21-37-16-17-38(2,3)4)23-18-29-33(20-23)19-22-11-7-6-8-12-22/h6-8,11-12,18,20H,5,9-10,13-17,19,21H2,1-4H3
InChIKeyVZAVTIULIAKCNN-UHFFFAOYSA-N
XLogP4.83
TPSA83.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.75
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(1-benzylpyrazol-4-yl)-1-propyl-2-pyrrolidin-1-yl-7-(2-trimethylsilylethoxymethyl)purin-6-one?
The IUPAC name of 8-(1-benzylpyrazol-4-yl)-1-propyl-2-pyrrolidin-1-yl-7-(2-trimethylsilylethoxymethyl)purin-6-one (CID 67135123) is 8-(1-benzylpyrazol-4-yl)-1-propyl-2-pyrrolidin-1-yl-7-(2-trimethylsilylethoxymethyl)purin-6-one.
What is the SMILES notation for 8-(1-benzylpyrazol-4-yl)-1-propyl-2-pyrrolidin-1-yl-7-(2-trimethylsilylethoxymethyl)purin-6-one?
The canonical SMILES for 8-(1-benzylpyrazol-4-yl)-1-propyl-2-pyrrolidin-1-yl-7-(2-trimethylsilylethoxymethyl)purin-6-one is CCCn1c(N2CCCC2)nc2nc(-c3cnn(Cc4ccccc4)c3)n(COCC[Si](C)(C)C)c2c1=O.
What is the InChIKey of 8-(1-benzylpyrazol-4-yl)-1-propyl-2-pyrrolidin-1-yl-7-(2-trimethylsilylethoxymethyl)purin-6-one?
The InChIKey is VZAVTIULIAKCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O2Si/c1-5-13-34-27(36)24-25(31-28(34)32-14-9-10-15-32)30-26(35(24)21-37-16-17-38(2,3)4)23-18-29-33(20-23)19-22-11-7-6-8-12-22/h6-8,11-12,18,20H,5,9-10,13-17,19,21H2,1-4H3.
What are the key properties of 8-(1-benzylpyrazol-4-yl)-1-propyl-2-pyrrolidin-1-yl-7-(2-trimethylsilylethoxymethyl)purin-6-one?
8-(1-benzylpyrazol-4-yl)-1-propyl-2-pyrrolidin-1-yl-7-(2-trimethylsilylethoxymethyl)purin-6-one has a molecular weight of 533.75 g/mol, XLogP of 4.83, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-benzylpyrazol-4-yl)-1-propyl-2-pyrrolidin-1-yl-7-(2-trimethylsilylethoxymethyl)purin-6-one is sourced from PubChem (CID 67135123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).