9-[1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine

C56H61N5O4Si — CID 58657761

IUPAC9-[1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
SMILESCOc1ccc(C(Nc2ncnc3c2ncn3C(CCO[Si](C)(C)C(C)(C)C)C(C)OC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C56H61N5O4Si/c1-41(65-56(45-25-17-11-18-26-45,46-27-19-12-20-28-46)47-31-35-49(63-6)36-32-47)50(37-38-64-66(7,8)54(2,3)4)61-40-59-51-52(57-39-58-53(51)61)60-55(42-21-13-9-14-22-42,43-23-15-10-16-24-43)44-29-33-48(62-5)34-30-44/h9-36,39-41,50H,37-38H2,1-8H3,(H,57,58,60)
InChIKeyMXPSTRXLCZFBFZ-UHFFFAOYSA-N
MW896.22 g/mol
LogP12.60
Rot. Bonds18

About 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine

9-[1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine (PubChem CID 58657761) has the molecular formula C56H61N5O4Si and a molecular weight of 896.22 g/mol. Its IUPAC name is 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine.

Molecular Properties

Compound Name9-[1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
PubChem CID58657761
Molecular FormulaC56H61N5O4Si
Molecular Weight896.22 g/mol
Exact Mass895.45
IUPAC Name9-[1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
SMILESCOc1ccc(C(Nc2ncnc3c2ncn3C(CCO[Si](C)(C)C(C)(C)C)C(C)OC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C56H61N5O4Si/c1-41(65-56(45-25-17-11-18-26-45,46-27-19-12-20-28-46)47-31-35-49(63-6)36-32-47)50(37-38-64-66(7,8)54(2,3)4)61-40-59-51-52(57-39-58-53(51)61)60-55(42-21-13-9-14-22-42,43-23-15-10-16-24-43)44-29-33-48(62-5)34-30-44/h9-36,39-41,50H,37-38H2,1-8H3,(H,57,58,60)
InChIKeyMXPSTRXLCZFBFZ-UHFFFAOYSA-N
XLogP12.60
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.22
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine?
The IUPAC name of 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine (CID 58657761) is 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine.
What is the SMILES notation for 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine?
The canonical SMILES for 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine is COc1ccc(C(Nc2ncnc3c2ncn3C(CCO[Si](C)(C)C(C)(C)C)C(C)OC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine?
The InChIKey is MXPSTRXLCZFBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H61N5O4Si/c1-41(65-56(45-25-17-11-18-26-45,46-27-19-12-20-28-46)47-31-35-49(63-6)36-32-47)50(37-38-64-66(7,8)54(2,3)4)61-40-59-51-52(57-39-58-53(51)61)60-55(42-21-13-9-14-22-42,43-23-15-10-16-24-43)44-29-33-48(62-5)34-30-44/h9-36,39-41,50H,37-38H2,1-8H3,(H,57,58,60).
What are the key properties of 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine?
9-[1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine has a molecular weight of 896.22 g/mol, XLogP of 12.60, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)-diphenylmethoxy]pentan-3-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine is sourced from PubChem (CID 58657761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).