tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate

C31H34N8O3 — CID 155102908

IUPACtert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate
SMILESC=CCc1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C31H34N8O3/c1-5-8-24-23-9-6-7-10-25(23)39(35-24)29-27-28(38(20-32-27)19-26(41)42-31(2,3)4)33-30(34-29)37-17-15-36(16-18-37)21-11-13-22(40)14-12-21/h5-7,9-14,20,40H,1,8,15-19H2,2-4H3
InChIKeyZLYQKXLZZFYCNE-UHFFFAOYSA-N
MW566.67 g/mol
LogP4.27
Rot. Bonds7

About tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate

tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate (PubChem CID 155102908) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate
PubChem CID155102908
Molecular FormulaC31H34N8O3
Molecular Weight566.67 g/mol
Exact Mass566.28
IUPAC Nametert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate
SMILESC=CCc1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C31H34N8O3/c1-5-8-24-23-9-6-7-10-25(23)39(35-24)29-27-28(38(20-32-27)19-26(41)42-31(2,3)4)33-30(34-29)37-17-15-36(16-18-37)21-11-13-22(40)14-12-21/h5-7,9-14,20,40H,1,8,15-19H2,2-4H3
InChIKeyZLYQKXLZZFYCNE-UHFFFAOYSA-N
XLogP4.27
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate (CID 155102908) is tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate is C=CCc1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate?
The InChIKey is ZLYQKXLZZFYCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O3/c1-5-8-24-23-9-6-7-10-25(23)39(35-24)29-27-28(38(20-32-27)19-26(41)42-31(2,3)4)33-30(34-29)37-17-15-36(16-18-37)21-11-13-22(40)14-12-21/h5-7,9-14,20,40H,1,8,15-19H2,2-4H3.
What are the key properties of tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate?
tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate has a molecular weight of 566.67 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate is sourced from PubChem (CID 155102908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).