ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate

C26H26N8O3 — CID 155103069

IUPACethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H26N8O3/c1-2-37-22(36)16-33-17-27-23-24(33)29-26(30-25(23)34-21-6-4-3-5-18(21)15-28-34)32-13-11-31(12-14-32)19-7-9-20(35)10-8-19/h3-10,15,17,35H,2,11-14,16H2,1H3
InChIKeyVKYAAPBXCAJMMN-UHFFFAOYSA-N
MW498.55 g/mol
LogP2.76
Rot. Bonds6

About ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate

ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate (PubChem CID 155103069) has the molecular formula C26H26N8O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate
PubChem CID155103069
Molecular FormulaC26H26N8O3
Molecular Weight498.55 g/mol
Exact Mass498.21
IUPAC Nameethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C26H26N8O3/c1-2-37-22(36)16-33-17-27-23-24(33)29-26(30-25(23)34-21-6-4-3-5-18(21)15-28-34)32-13-11-31(12-14-32)19-7-9-20(35)10-8-19/h3-10,15,17,35H,2,11-14,16H2,1H3
InChIKeyVKYAAPBXCAJMMN-UHFFFAOYSA-N
XLogP2.76
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate (CID 155103069) is ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate is CCOC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
The InChIKey is VKYAAPBXCAJMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O3/c1-2-37-22(36)16-33-17-27-23-24(33)29-26(30-25(23)34-21-6-4-3-5-18(21)15-28-34)32-13-11-31(12-14-32)19-7-9-20(35)10-8-19/h3-10,15,17,35H,2,11-14,16H2,1H3.
What are the key properties of ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate has a molecular weight of 498.55 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate is sourced from PubChem (CID 155103069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).