9-[1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-methoxy-3-pyridinyl)amino]-7-(2-trimethylsilylethoxymethyl)purin-8-one

C24H30FN7O3Si — CID 90218214

IUPAC9-[1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-methoxy-3-pyridinyl)amino]-7-(2-trimethylsilylethoxymethyl)purin-8-one
SMILESCOc1ncccc1Nc1ncc2c(n1)n(C(C)c1ccc(F)cn1)c(=O)n2COCC[Si](C)(C)C
InChIInChI=1S/C24H30FN7O3Si/c1-16(18-9-8-17(25)13-27-18)32-21-20(31(24(32)33)15-35-11-12-36(3,4)5)14-28-23(30-21)29-19-7-6-10-26-22(19)34-2/h6-10,13-14,16H,11-12,15H2,1-5H3,(H,28,29,30)
InChIKeyZCLJCENVVSPFHQ-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.20
Rot. Bonds10

About 9-[1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-methoxy-3-pyridinyl)amino]-7-(2-trimethylsilylethoxymethyl)purin-8-one

9-[1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-methoxy-3-pyridinyl)amino]-7-(2-trimethylsilylethoxymethyl)purin-8-one (PubChem CID 90218214) has the molecular formula C24H30FN7O3Si and a molecular weight of 511.63 g/mol. Its IUPAC name is 9-[1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-methoxy-3-pyridinyl)amino]-7-(2-trimethylsilylethoxymethyl)purin-8-one.

Molecular Properties

Compound Name9-[1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-methoxy-3-pyridinyl)amino]-7-(2-trimethylsilylethoxymethyl)purin-8-one
PubChem CID90218214
Molecular FormulaC24H30FN7O3Si
Molecular Weight511.63 g/mol
Exact Mass511.22
IUPAC Name9-[1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-methoxy-3-pyridinyl)amino]-7-(2-trimethylsilylethoxymethyl)purin-8-one
SMILESCOc1ncccc1Nc1ncc2c(n1)n(C(C)c1ccc(F)cn1)c(=O)n2COCC[Si](C)(C)C
InChIInChI=1S/C24H30FN7O3Si/c1-16(18-9-8-17(25)13-27-18)32-21-20(31(24(32)33)15-35-11-12-36(3,4)5)14-28-23(30-21)29-19-7-6-10-26-22(19)34-2/h6-10,13-14,16H,11-12,15H2,1-5H3,(H,28,29,30)
InChIKeyZCLJCENVVSPFHQ-UHFFFAOYSA-N
XLogP4.20
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 9-[1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-methoxy-3-pyridinyl)amino]-7-(2-trimethylsilylethoxymethyl)purin-8-one?
The IUPAC name of 9-[1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-methoxy-3-pyridinyl)amino]-7-(2-trimethylsilylethoxymethyl)purin-8-one (CID 90218214) is 9-[1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-methoxy-3-pyridinyl)amino]-7-(2-trimethylsilylethoxymethyl)purin-8-one.
What is the SMILES notation for 9-[1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-methoxy-3-pyridinyl)amino]-7-(2-trimethylsilylethoxymethyl)purin-8-one?
The canonical SMILES for 9-[1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-methoxy-3-pyridinyl)amino]-7-(2-trimethylsilylethoxymethyl)purin-8-one is COc1ncccc1Nc1ncc2c(n1)n(C(C)c1ccc(F)cn1)c(=O)n2COCC[Si](C)(C)C.
What is the InChIKey of 9-[1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-methoxy-3-pyridinyl)amino]-7-(2-trimethylsilylethoxymethyl)purin-8-one?
The InChIKey is ZCLJCENVVSPFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN7O3Si/c1-16(18-9-8-17(25)13-27-18)32-21-20(31(24(32)33)15-35-11-12-36(3,4)5)14-28-23(30-21)29-19-7-6-10-26-22(19)34-2/h6-10,13-14,16H,11-12,15H2,1-5H3,(H,28,29,30).
What are the key properties of 9-[1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-methoxy-3-pyridinyl)amino]-7-(2-trimethylsilylethoxymethyl)purin-8-one?
9-[1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-methoxy-3-pyridinyl)amino]-7-(2-trimethylsilylethoxymethyl)purin-8-one has a molecular weight of 511.63 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(5-fluoro-2-pyridinyl)ethyl]-2-[(2-methoxy-3-pyridinyl)amino]-7-(2-trimethylsilylethoxymethyl)purin-8-one is sourced from PubChem (CID 90218214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).