9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one

C25H32FN7O3Si — CID 67123934

IUPAC9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one
SMILESCC(=O)N1CCC[C@@H](n2c(=O)n(COCC[Si](C)(C)C)c3cnc(-c4cnc5ccc(F)cn45)nc32)C1
InChIInChI=1S/C25H32FN7O3Si/c1-17(34)30-9-5-6-19(15-30)33-24-21(32(25(33)35)16-36-10-11-37(2,3)4)13-28-23(29-24)20-12-27-22-8-7-18(26)14-31(20)22/h7-8,12-14,19H,5-6,9-11,15-16H2,1-4H3/t19-/m1/s1
InChIKeyDZRVHXJGUUWJAX-LJQANCHMSA-N
MW525.66 g/mol
LogP3.54
Rot. Bonds7

About 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one

9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one (PubChem CID 67123934) has the molecular formula C25H32FN7O3Si and a molecular weight of 525.66 g/mol. Its IUPAC name is 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one.

Molecular Properties

Compound Name9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one
PubChem CID67123934
Molecular FormulaC25H32FN7O3Si
Molecular Weight525.66 g/mol
Exact Mass525.23
IUPAC Name9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one
SMILESCC(=O)N1CCC[C@@H](n2c(=O)n(COCC[Si](C)(C)C)c3cnc(-c4cnc5ccc(F)cn45)nc32)C1
InChIInChI=1S/C25H32FN7O3Si/c1-17(34)30-9-5-6-19(15-30)33-24-21(32(25(33)35)16-36-10-11-37(2,3)4)13-28-23(29-24)20-12-27-22-8-7-18(26)14-31(20)22/h7-8,12-14,19H,5-6,9-11,15-16H2,1-4H3/t19-/m1/s1
InChIKeyDZRVHXJGUUWJAX-LJQANCHMSA-N
XLogP3.54
TPSA99.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 53.54
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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Related Compounds

2-(4-((4-imidazo(1,2-a)pyridin-3-ylpyrimidin-2-yl)amino)piperidin-1-yl)-N-methylacetamide
CID 24801863
Piperazine carbamate/urea derivative 4
CID 89487751
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one
CID 56591424
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1R)-1-(5-fluoro-2-pyridinyl)ethyl]-7H-purin-8-one
CID 67123577
7-Methyl-2-[(7-methylimidazo[1,2-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one
CID 155537053
3-[7-Methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
CID 54766423
3-[7-[2-(Dimethylamino)ethyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
CID 54766426
2-(6-Fluoroimidazo[1,2-a]pyridin-3-yl)-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one
CID 54766726
9-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7H-purin-8-one
CID 54767039
9-methyl-6-[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)purine-8-carboxamide
CID 68070485
2-(6-Fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-hydroxyethyl)-9-(oxan-4-yl)purin-8-one
CID 70650259
(2R)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-imidazo[1,2-a]pyridin-5-ylethyl]-2-methylpiperazine-1-carboxamide
CID 155749606

Frequently Asked Questions

What is the IUPAC name of 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one?
The IUPAC name of 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one (CID 67123934) is 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one.
What is the SMILES notation for 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one?
The canonical SMILES for 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one is CC(=O)N1CCC[C@@H](n2c(=O)n(COCC[Si](C)(C)C)c3cnc(-c4cnc5ccc(F)cn45)nc32)C1.
What is the InChIKey of 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one?
The InChIKey is DZRVHXJGUUWJAX-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32FN7O3Si/c1-17(34)30-9-5-6-19(15-30)33-24-21(32(25(33)35)16-36-10-11-37(2,3)4)13-28-23(29-24)20-12-27-22-8-7-18(26)14-31(20)22/h7-8,12-14,19H,5-6,9-11,15-16H2,1-4H3/t19-/m1/s1.
What are the key properties of 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one?
9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one has a molecular weight of 525.66 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R)-1-acetylpiperidin-3-yl]-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-trimethylsilylethoxymethyl)purin-8-one is sourced from PubChem (CID 67123934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).