ethyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate

C27H28N8O4 — CID 155103806

IUPACethyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(-n3nc(CO)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C27H28N8O4/c1-2-39-23(38)15-34-17-28-24-25(34)29-27(33-13-11-32(12-14-33)18-7-9-19(37)10-8-18)30-26(24)35-22-6-4-3-5-20(22)21(16-36)31-35/h3-10,17,36-37H,2,11-16H2,1H3
InChIKeyFGIQWJLIBGZGQI-UHFFFAOYSA-N
MW528.57 g/mol
LogP2.25
Rot. Bonds7

About ethyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate

ethyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate (PubChem CID 155103806) has the molecular formula C27H28N8O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is ethyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
PubChem CID155103806
Molecular FormulaC27H28N8O4
Molecular Weight528.57 g/mol
Exact Mass528.22
IUPAC Nameethyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(-n3nc(CO)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C27H28N8O4/c1-2-39-23(38)15-34-17-28-24-25(34)29-27(33-13-11-32(12-14-33)18-7-9-19(37)10-8-18)30-26(24)35-22-6-4-3-5-20(22)21(16-36)31-35/h3-10,17,36-37H,2,11-16H2,1H3
InChIKeyFGIQWJLIBGZGQI-UHFFFAOYSA-N
XLogP2.25
TPSA134.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate (CID 155103806) is ethyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(-n3nc(CO)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of ethyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The InChIKey is FGIQWJLIBGZGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O4/c1-2-39-23(38)15-34-17-28-24-25(34)29-27(33-13-11-32(12-14-33)18-7-9-19(37)10-8-18)30-26(24)35-22-6-4-3-5-20(22)21(16-36)31-35/h3-10,17,36-37H,2,11-16H2,1H3.
What are the key properties of ethyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
ethyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate has a molecular weight of 528.57 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate is sourced from PubChem (CID 155103806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).