tert-butyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-(oxan-4-yl)-8-oxo-7-(2-trimethylsilylethoxymethyl)purin-6-yl]piperazine-1-carboxylate

C32H45FN8O5Si — CID 67123846

IUPACtert-butyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-(oxan-4-yl)-8-oxo-7-(2-trimethylsilylethoxymethyl)purin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3cnc4ccc(F)cn34)nc3c2n(COCC[Si](C)(C)C)c(=O)n3C2CCOCC2)CC1
InChIInChI=1S/C32H45FN8O5Si/c1-32(2,3)46-31(43)38-13-11-37(12-14-38)28-26-29(36-27(35-28)24-19-34-25-8-7-22(33)20-39(24)25)41(23-9-15-44-16-10-23)30(42)40(26)21-45-17-18-47(4,5)6/h7-8,19-20,23H,9-18,21H2,1-6H3
InChIKeyQNZWFGQJCAZNAW-UHFFFAOYSA-N
MW668.85 g/mol
LogP4.77
Rot. Bonds8

About tert-butyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-(oxan-4-yl)-8-oxo-7-(2-trimethylsilylethoxymethyl)purin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-(oxan-4-yl)-8-oxo-7-(2-trimethylsilylethoxymethyl)purin-6-yl]piperazine-1-carboxylate (PubChem CID 67123846) has the molecular formula C32H45FN8O5Si and a molecular weight of 668.85 g/mol. Its IUPAC name is tert-butyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-(oxan-4-yl)-8-oxo-7-(2-trimethylsilylethoxymethyl)purin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-(oxan-4-yl)-8-oxo-7-(2-trimethylsilylethoxymethyl)purin-6-yl]piperazine-1-carboxylate
PubChem CID67123846
Molecular FormulaC32H45FN8O5Si
Molecular Weight668.85 g/mol
Exact Mass668.33
IUPAC Nametert-butyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-(oxan-4-yl)-8-oxo-7-(2-trimethylsilylethoxymethyl)purin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc(-c3cnc4ccc(F)cn34)nc3c2n(COCC[Si](C)(C)C)c(=O)n3C2CCOCC2)CC1
InChIInChI=1S/C32H45FN8O5Si/c1-32(2,3)46-31(43)38-13-11-37(12-14-38)28-26-29(36-27(35-28)24-19-34-25-8-7-22(33)20-39(24)25)41(23-9-15-44-16-10-23)30(42)40(26)21-45-17-18-47(4,5)6/h7-8,19-20,23H,9-18,21H2,1-6H3
InChIKeyQNZWFGQJCAZNAW-UHFFFAOYSA-N
XLogP4.77
TPSA121.25 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.85
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

Piperazine carbamate/urea derivative 4
CID 89487751
3-[7-Methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
CID 54766423
3-[7-(2-Morpholin-4-ylethyl)-9-(oxan-4-yl)-8-oxopurin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile
CID 54766425
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
2-(6-Fluoroimidazo[1,2-a]pyridin-3-yl)-7-(2-hydroxyethyl)-9-(oxan-4-yl)purin-8-one
CID 70650259
tert-butyl (3S)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
CID 162662539
tert-butyl (3R)-3-[8-(4-fluoroanilino)-2-[4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate
CID 162669500
tert-Butyl (6-(6-(bis(tert-butoxycarbonyl)amino)pyrazin-2-yl)imidazo[1,2-a]pyrazin-8-yl)(4-(4-(oxetan-3-yl)piperazin-1-yl)phenyl)carbamate
CID 118185258
tert-butyl 3-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]butanoate
CID 54767361
5-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-3-(oxan-4-yl)-1H-imidazo[4,5-b]pyridin-2-one
CID 54767532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-(oxan-4-yl)-8-oxo-7-(2-trimethylsilylethoxymethyl)purin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-(oxan-4-yl)-8-oxo-7-(2-trimethylsilylethoxymethyl)purin-6-yl]piperazine-1-carboxylate (CID 67123846) is tert-butyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-(oxan-4-yl)-8-oxo-7-(2-trimethylsilylethoxymethyl)purin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-(oxan-4-yl)-8-oxo-7-(2-trimethylsilylethoxymethyl)purin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-(oxan-4-yl)-8-oxo-7-(2-trimethylsilylethoxymethyl)purin-6-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(-c3cnc4ccc(F)cn34)nc3c2n(COCC[Si](C)(C)C)c(=O)n3C2CCOCC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-(oxan-4-yl)-8-oxo-7-(2-trimethylsilylethoxymethyl)purin-6-yl]piperazine-1-carboxylate?
The InChIKey is QNZWFGQJCAZNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FN8O5Si/c1-32(2,3)46-31(43)38-13-11-37(12-14-38)28-26-29(36-27(35-28)24-19-34-25-8-7-22(33)20-39(24)25)41(23-9-15-44-16-10-23)30(42)40(26)21-45-17-18-47(4,5)6/h7-8,19-20,23H,9-18,21H2,1-6H3.
What are the key properties of tert-butyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-(oxan-4-yl)-8-oxo-7-(2-trimethylsilylethoxymethyl)purin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-(oxan-4-yl)-8-oxo-7-(2-trimethylsilylethoxymethyl)purin-6-yl]piperazine-1-carboxylate has a molecular weight of 668.85 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-(oxan-4-yl)-8-oxo-7-(2-trimethylsilylethoxymethyl)purin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 67123846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).