9-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine

C45H47N5O2Si — CID 58657746

IUPAC9-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
SMILESCCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)n1cnc2c(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)ncnc21
InChIInChI=1S/C45H47N5O2Si/c1-6-37(31-52-53(44(2,3)4,39-23-15-9-16-24-39)40-25-17-10-18-26-40)50-33-48-41-42(46-32-47-43(41)50)49-45(34-19-11-7-12-20-34,35-21-13-8-14-22-35)36-27-29-38(51-5)30-28-36/h7-30,32-33,37H,6,31H2,1-5H3,(H,46,47,49)
InChIKeyBCXUEAOCFUJGEP-UHFFFAOYSA-N
MW717.99 g/mol
LogP8.77
Rot. Bonds13

About 9-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine

9-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine (PubChem CID 58657746) has the molecular formula C45H47N5O2Si and a molecular weight of 717.99 g/mol. Its IUPAC name is 9-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine.

Molecular Properties

Compound Name9-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
PubChem CID58657746
Molecular FormulaC45H47N5O2Si
Molecular Weight717.99 g/mol
Exact Mass717.35
IUPAC Name9-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
SMILESCCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)n1cnc2c(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)ncnc21
InChIInChI=1S/C45H47N5O2Si/c1-6-37(31-52-53(44(2,3)4,39-23-15-9-16-24-39)40-25-17-10-18-26-40)50-33-48-41-42(46-32-47-43(41)50)49-45(34-19-11-7-12-20-34,35-21-13-8-14-22-35)36-27-29-38(51-5)30-28-36/h7-30,32-33,37H,6,31H2,1-5H3,(H,46,47,49)
InChIKeyBCXUEAOCFUJGEP-UHFFFAOYSA-N
XLogP8.77
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.99
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 58657761
4-[di(propan-2-yloxy)phosphorylmethoxy]-3-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]butan-1-ol
CID 58657756
9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 59637536
(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227
N-[9-[(1S,2S,3R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(hydroxymethyl)-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]cyclobutyl]purin-6-yl]benzamide
CID 156903556
9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 118012854
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2-methoxyethoxy)propoxy]-tert-butyl-diphenylsilane
CID 176837310
[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(2-methoxyethoxy)propoxy]-tert-butyl-diphenylsilane
CID 154592632
(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[tert-butyl(diphenyl)silyl]oxypropan-2-ol
CID 142497064
9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 158524872
(2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol
CID 21145695
9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine
CID 159359412

Frequently Asked Questions

What is the IUPAC name of 9-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine?
The IUPAC name of 9-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine (CID 58657746) is 9-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine.
What is the SMILES notation for 9-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine?
The canonical SMILES for 9-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine is CCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)n1cnc2c(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)ncnc21.
What is the InChIKey of 9-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine?
The InChIKey is BCXUEAOCFUJGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N5O2Si/c1-6-37(31-52-53(44(2,3)4,39-23-15-9-16-24-39)40-25-17-10-18-26-40)50-33-48-41-42(46-32-47-43(41)50)49-45(34-19-11-7-12-20-34,35-21-13-8-14-22-35)36-27-29-38(51-5)30-28-36/h7-30,32-33,37H,6,31H2,1-5H3,(H,46,47,49).
What are the key properties of 9-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine?
9-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine has a molecular weight of 717.99 g/mol, XLogP of 8.77, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine is sourced from PubChem (CID 58657746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).