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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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).