tert-butyl-[3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,8-dihydropurin-1-yl]propoxy]-dimethylsilane

C22H35ClN4OSi — CID 141416301

IUPACtert-butyl-[3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,8-dihydropurin-1-yl]propoxy]-dimethylsilane
SMILESCN1CN(CCCO[Si](C)(C)C(C)(C)C)C=C2C1=NCN2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H35ClN4OSi/c1-22(2,3)29(5,6)28-13-7-12-26-15-20-21(25(4)17-26)24-16-27(20)14-18-8-10-19(23)11-9-18/h8-11,15H,7,12-14,16-17H2,1-6H3
InChIKeyHXJPOLANYKBXEE-UHFFFAOYSA-N
MW435.09 g/mol
LogP4.97
Rot. Bonds7

About tert-butyl-[3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,8-dihydropurin-1-yl]propoxy]-dimethylsilane

tert-butyl-[3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,8-dihydropurin-1-yl]propoxy]-dimethylsilane (PubChem CID 141416301) has the molecular formula C22H35ClN4OSi and a molecular weight of 435.09 g/mol. Its IUPAC name is tert-butyl-[3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,8-dihydropurin-1-yl]propoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,8-dihydropurin-1-yl]propoxy]-dimethylsilane
PubChem CID141416301
Molecular FormulaC22H35ClN4OSi
Molecular Weight435.09 g/mol
Exact Mass434.23
IUPAC Nametert-butyl-[3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,8-dihydropurin-1-yl]propoxy]-dimethylsilane
SMILESCN1CN(CCCO[Si](C)(C)C(C)(C)C)C=C2C1=NCN2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H35ClN4OSi/c1-22(2,3)29(5,6)28-13-7-12-26-15-20-21(25(4)17-26)24-16-27(20)14-18-8-10-19(23)11-9-18/h8-11,15H,7,12-14,16-17H2,1-6H3
InChIKeyHXJPOLANYKBXEE-UHFFFAOYSA-N
XLogP4.97
TPSA31.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.09
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,8-dihydropurin-1-yl]propoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,8-dihydropurin-1-yl]propoxy]-dimethylsilane (CID 141416301) is tert-butyl-[3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,8-dihydropurin-1-yl]propoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,8-dihydropurin-1-yl]propoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,8-dihydropurin-1-yl]propoxy]-dimethylsilane is CN1CN(CCCO[Si](C)(C)C(C)(C)C)C=C2C1=NCN2Cc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl-[3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,8-dihydropurin-1-yl]propoxy]-dimethylsilane?
The InChIKey is HXJPOLANYKBXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClN4OSi/c1-22(2,3)29(5,6)28-13-7-12-26-15-20-21(25(4)17-26)24-16-27(20)14-18-8-10-19(23)11-9-18/h8-11,15H,7,12-14,16-17H2,1-6H3.
What are the key properties of tert-butyl-[3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,8-dihydropurin-1-yl]propoxy]-dimethylsilane?
tert-butyl-[3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,8-dihydropurin-1-yl]propoxy]-dimethylsilane has a molecular weight of 435.09 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[7-[(4-chlorophenyl)methyl]-3-methyl-2,8-dihydropurin-1-yl]propoxy]-dimethylsilane is sourced from PubChem (CID 141416301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).