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

C27H28N8O3 — CID 155103991

IUPACethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate
SMILESCCOC(=O)C(C)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C27H28N8O3/c1-3-38-26(37)18(2)34-17-28-23-24(34)30-27(31-25(23)35-22-7-5-4-6-19(22)16-29-35)33-14-12-32(13-15-33)20-8-10-21(36)11-9-20/h4-11,16-18,36H,3,12-15H2,1-2H3
InChIKeyMLHASSSAGVIUKF-UHFFFAOYSA-N
MW512.57 g/mol
LogP3.32
Rot. Bonds6

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

ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate (PubChem CID 155103991) has the molecular formula C27H28N8O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate
PubChem CID155103991
Molecular FormulaC27H28N8O3
Molecular Weight512.57 g/mol
Exact Mass512.23
IUPAC Nameethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate
SMILESCCOC(=O)C(C)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C27H28N8O3/c1-3-38-26(37)18(2)34-17-28-23-24(34)30-27(31-25(23)35-22-7-5-4-6-19(22)16-29-35)33-14-12-32(13-15-33)20-8-10-21(36)11-9-20/h4-11,16-18,36H,3,12-15H2,1-2H3
InChIKeyMLHASSSAGVIUKF-UHFFFAOYSA-N
XLogP3.32
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 53.32
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]propanoate?
The IUPAC name of ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate (CID 155103991) is ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate.
What is the SMILES notation for ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate?
The canonical SMILES for ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate is CCOC(=O)C(C)n1cnc2c(-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]propanoate?
The InChIKey is MLHASSSAGVIUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O3/c1-3-38-26(37)18(2)34-17-28-23-24(34)30-27(31-25(23)35-22-7-5-4-6-19(22)16-29-35)33-14-12-32(13-15-33)20-8-10-21(36)11-9-20/h4-11,16-18,36H,3,12-15H2,1-2H3.
What are the key properties of ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate?
ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoate has a molecular weight of 512.57 g/mol, XLogP of 3.32, 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]propanoate is sourced from PubChem (CID 155103991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).