2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one

C26H30ClFN6O4Si — CID 90218386

About 2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one

2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one (PubChem CID 90218386) has the molecular formula C26H30ClFN6O4Si and a molecular weight of 573.10 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one.

Molecular Properties

• Compound Name: 2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one
• PubChem CID: 90218386
• Molecular Formula: C26H30ClFN6O4Si
• Molecular Weight: 573.10 g/mol
• Exact Mass: 572.18
• IUPAC Name: 2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one
• SMILES: COc1ncc(Cl)cc1Nc1ncc2c(n1)n(C1CCOc3c(F)cccc31)c(=O)n2COCC[Si](C)(C)C
• InChI: InChI=1S/C26H30ClFN6O4Si/c1-36-24-19(12-16(27)13-29-24)31-25-30-14-21-23(32-25)34(26(35)33(21)15-37-10-11-39(2,3)4)20-8-9-38-22-17(20)6-5-7-18(22)28/h5-7,12-14,20H,8-11,15H2,1-4H3,(H,30,31,32)
• InChIKey: PVWOODVJXCVGIN-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 105.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.10
LogP ≤ 5	5.22
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 2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one?

The IUPAC name of 2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one (CID 90218386) is 2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one.

What is the SMILES notation for 2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one?

The canonical SMILES for 2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one is COc1ncc(Cl)cc1Nc1ncc2c(n1)n(C1CCOc3c(F)cccc31)c(=O)n2COCC[Si](C)(C)C.

What is the InChIKey of 2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one?

The InChIKey is PVWOODVJXCVGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN6O4Si/c1-36-24-19(12-16(27)13-29-24)31-25-30-14-21-23(32-25)34(26(35)33(21)15-37-10-11-39(2,3)4)20-8-9-38-22-17(20)6-5-7-18(22)28/h5-7,12-14,20H,8-11,15H2,1-4H3,(H,30,31,32).

What are the key properties of 2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one?

2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one has a molecular weight of 573.10 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-2-methoxy-3-pyridinyl)amino]-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one is sourced from PubChem (CID 90218386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).