tert-butyl-[[(5S,7R)-7-[(6-chloropurin-9-yl)methyl]-1,4-diphenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-5-yl]methoxy]-dimethylsilane

C32H35ClN6OSi — CID 11284678

IUPACtert-butyl-[[(5S,7R)-7-[(6-chloropurin-9-yl)methyl]-1,4-diphenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-5-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1C[C@@H](Cn2cnc3c(Cl)ncnc32)c2c(-c3ccccc3)nnc(-c3ccccc3)c21
InChIInChI=1S/C32H35ClN6OSi/c1-32(2,3)41(4,5)40-18-24-16-23(17-39-20-36-29-30(33)34-19-35-31(29)39)25-26(24)28(22-14-10-7-11-15-22)38-37-27(25)21-12-8-6-9-13-21/h6-15,19-20,23-24H,16-18H2,1-5H3/t23-,24+/m0/s1
InChIKeyJULXOUUVEVCGPP-BJKOFHAPSA-N
MW583.21 g/mol
LogP7.90
Rot. Bonds7

About tert-butyl-[[(5S,7R)-7-[(6-chloropurin-9-yl)methyl]-1,4-diphenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-5-yl]methoxy]-dimethylsilane

tert-butyl-[[(5S,7R)-7-[(6-chloropurin-9-yl)methyl]-1,4-diphenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-5-yl]methoxy]-dimethylsilane (PubChem CID 11284678) has the molecular formula C32H35ClN6OSi and a molecular weight of 583.21 g/mol. Its IUPAC name is tert-butyl-[[(5S,7R)-7-[(6-chloropurin-9-yl)methyl]-1,4-diphenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-5-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(5S,7R)-7-[(6-chloropurin-9-yl)methyl]-1,4-diphenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-5-yl]methoxy]-dimethylsilane
PubChem CID11284678
Molecular FormulaC32H35ClN6OSi
Molecular Weight583.21 g/mol
Exact Mass582.23
IUPAC Nametert-butyl-[[(5S,7R)-7-[(6-chloropurin-9-yl)methyl]-1,4-diphenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-5-yl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC[C@H]1C[C@@H](Cn2cnc3c(Cl)ncnc32)c2c(-c3ccccc3)nnc(-c3ccccc3)c21
InChIInChI=1S/C32H35ClN6OSi/c1-32(2,3)41(4,5)40-18-24-16-23(17-39-20-36-29-30(33)34-19-35-31(29)39)25-26(24)28(22-14-10-7-11-15-22)38-37-27(25)21-12-8-6-9-13-21/h6-15,19-20,23-24H,16-18H2,1-5H3/t23-,24+/m0/s1
InChIKeyJULXOUUVEVCGPP-BJKOFHAPSA-N
XLogP7.90
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.21
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-3-[(6-phenylpurin-9-yl)methyl]-2,3-dihydro-1H-inden-1-yl]methanol
CID 102378672
tert-butyl-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[(2,6-dichloropurin-9-yl)methyl]cyclopropyl]methoxy]-dimethylsilane
CID 11071526
(Z)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-(6-chloropurin-9-yl)-4-fluoropent-3-en-1-ol
CID 11750345
(1S,3R)-3-[[6-(4-methylphenyl)purin-9-yl]methyl]-2,3-dihydro-1H-inden-1-ol
CID 11152486
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
[(1S,2R)-2-[(6-chloropurin-9-yl)methyl]cyclopentyl]methanol
CID 15450648
tert-butyl-[2-[(2S,3R)-3-(6-chloropurin-9-yl)oxolan-2-yl]ethoxy]-diphenylsilane
CID 134835032
1-[4-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]phenyl]ethanone
CID 11433206
tert-butyl-[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[6-[2-(2-methylphenyl)ethynyl]purin-9-yl]oxolan-3-yl]oxy-dimethylsilane
CID 101463064
tert-butyl-[(3R,4R)-4-(6-chloropurin-9-yl)-1-phenylpentan-3-yl]oxy-dimethylsilane
CID 88851376
tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 22309587
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 10320127

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(5S,7R)-7-[(6-chloropurin-9-yl)methyl]-1,4-diphenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-5-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(5S,7R)-7-[(6-chloropurin-9-yl)methyl]-1,4-diphenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-5-yl]methoxy]-dimethylsilane (CID 11284678) is tert-butyl-[[(5S,7R)-7-[(6-chloropurin-9-yl)methyl]-1,4-diphenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-5-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(5S,7R)-7-[(6-chloropurin-9-yl)methyl]-1,4-diphenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-5-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(5S,7R)-7-[(6-chloropurin-9-yl)methyl]-1,4-diphenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-5-yl]methoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@H]1C[C@@H](Cn2cnc3c(Cl)ncnc32)c2c(-c3ccccc3)nnc(-c3ccccc3)c21.
What is the InChIKey of tert-butyl-[[(5S,7R)-7-[(6-chloropurin-9-yl)methyl]-1,4-diphenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-5-yl]methoxy]-dimethylsilane?
The InChIKey is JULXOUUVEVCGPP-BJKOFHAPSA-N. The full InChI is InChI=1S/C32H35ClN6OSi/c1-32(2,3)41(4,5)40-18-24-16-23(17-39-20-36-29-30(33)34-19-35-31(29)39)25-26(24)28(22-14-10-7-11-15-22)38-37-27(25)21-12-8-6-9-13-21/h6-15,19-20,23-24H,16-18H2,1-5H3/t23-,24+/m0/s1.
What are the key properties of tert-butyl-[[(5S,7R)-7-[(6-chloropurin-9-yl)methyl]-1,4-diphenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-5-yl]methoxy]-dimethylsilane?
tert-butyl-[[(5S,7R)-7-[(6-chloropurin-9-yl)methyl]-1,4-diphenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-5-yl]methoxy]-dimethylsilane has a molecular weight of 583.21 g/mol, XLogP of 7.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(5S,7R)-7-[(6-chloropurin-9-yl)methyl]-1,4-diphenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-5-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 11284678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).