ethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate

C33H42N8O4Si — CID 164764055

IUPACethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(-n3nc(CO[Si](C)(C)C(C)(C)C)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C33H42N8O4Si/c1-7-44-28(43)20-40-22-34-29-30(40)35-32(39-18-16-38(17-19-39)23-12-14-24(42)15-13-23)36-31(29)41-27-11-9-8-10-25(27)26(37-41)21-45-46(5,6)33(2,3)4/h8-15,22,42H,7,16-21H2,1-6H3
InChIKeyPWEQGWZHMOLJDT-UHFFFAOYSA-N
MW642.84 g/mol
LogP5.28
Rot. Bonds9

About ethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate

ethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate (PubChem CID 164764055) has the molecular formula C33H42N8O4Si and a molecular weight of 642.84 g/mol. Its IUPAC name is ethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
PubChem CID164764055
Molecular FormulaC33H42N8O4Si
Molecular Weight642.84 g/mol
Exact Mass642.31
IUPAC Nameethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(-n3nc(CO[Si](C)(C)C(C)(C)C)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C33H42N8O4Si/c1-7-44-28(43)20-40-22-34-29-30(40)35-32(39-18-16-38(17-19-39)23-12-14-24(42)15-13-23)36-31(29)41-27-11-9-8-10-25(27)26(37-41)21-45-46(5,6)33(2,3)4/h8-15,22,42H,7,16-21H2,1-6H3
InChIKeyPWEQGWZHMOLJDT-UHFFFAOYSA-N
XLogP5.28
TPSA123.66 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate (CID 164764055) is ethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(-n3nc(CO[Si](C)(C)C(C)(C)C)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of ethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The InChIKey is PWEQGWZHMOLJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N8O4Si/c1-7-44-28(43)20-40-22-34-29-30(40)35-32(39-18-16-38(17-19-39)23-12-14-24(42)15-13-23)36-31(29)41-27-11-9-8-10-25(27)26(37-41)21-45-46(5,6)33(2,3)4/h8-15,22,42H,7,16-21H2,1-6H3.
What are the key properties of ethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
ethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate has a molecular weight of 642.84 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate is sourced from PubChem (CID 164764055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).