ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-isocyanoindazol-1-yl)purin-9-yl]acetate;ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid

C79H73N33O9 — CID 164973531

IUPACethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-isocyanoindazol-1-yl)purin-9-yl]acetate;ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid
SMILESCCOC(=O)Cn1cnc2c(-n3nc(-c4nn[nH]n4)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3nc(-c4nn[nH]n4)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.[C-]#[N+]c1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)OCC)c2ccccc12
InChIInChI=1S/C27H26N12O3.C27H25N9O3.C25H22N12O3/c1-2-42-21(41)15-38-16-28-23-25(38)29-27(37-13-11-36(12-14-37)17-7-9-18(40)10-8-17)30-26(23)39-20-6-4-3-5-19(20)22(33-39)24-31-34-35-32-24;1-3-39-22(38)16-35-17-29-23-25(35)30-27(34-14-12-33(13-15-34)18-8-10-19(37)11-9-18)31-26(23)36-21-7-5-4-6-20(21)24(28-2)32-36;38-16-7-5-15(6-8-16)34-9-11-35(12-10-34)25-27-23-21(26-14-36(23)13-19(39)40)24(28-25)37-18-4-2-1-3-17(18)20(31-37)22-29-32-33-30-22/h3-10,16,40H,2,11-15H2,1H3,(H,31,32,34,35);4-11,17,37H,3,12-16H2,1H3;1-8,14,38H,9-13H2,(H,39,40)(H,29,30,32,33)
InChIKeyDLKZHLUYNOKEBV-UHFFFAOYSA-N
MW1628.67 g/mol
LogP6.71
Rot. Bonds19

About ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-isocyanoindazol-1-yl)purin-9-yl]acetate;ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid

ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-isocyanoindazol-1-yl)purin-9-yl]acetate;ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid (PubChem CID 164973531) has the molecular formula C79H73N33O9 and a molecular weight of 1628.67 g/mol. Its IUPAC name is ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-isocyanoindazol-1-yl)purin-9-yl]acetate;ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid.

Molecular Properties

Compound Nameethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-isocyanoindazol-1-yl)purin-9-yl]acetate;ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid
PubChem CID164973531
Molecular FormulaC79H73N33O9
Molecular Weight1628.67 g/mol
Exact Mass1627.63
IUPAC Nameethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-isocyanoindazol-1-yl)purin-9-yl]acetate;ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid
SMILESCCOC(=O)Cn1cnc2c(-n3nc(-c4nn[nH]n4)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3nc(-c4nn[nH]n4)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.[C-]#[N+]c1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)OCC)c2ccccc12
InChIInChI=1S/C27H26N12O3.C27H25N9O3.C25H22N12O3/c1-2-42-21(41)15-38-16-28-23-25(38)29-27(37-13-11-36(12-14-37)17-7-9-18(40)10-8-17)30-26(23)39-20-6-4-3-5-19(20)22(33-39)24-31-34-35-32-24;1-3-39-22(38)16-35-17-29-23-25(35)30-27(34-14-12-33(13-15-34)18-8-10-19(37)11-9-18)31-26(23)36-21-7-5-4-6-20(21)24(28-2)32-36;38-16-7-5-15(6-8-16)34-9-11-35(12-10-34)25-27-23-21(26-14-36(23)13-19(39)40)24(28-25)37-18-4-2-1-3-17(18)20(31-37)22-29-32-33-30-22/h3-10,16,40H,2,11-15H2,1H3,(H,31,32,34,35);4-11,17,37H,3,12-16H2,1H3;1-8,14,38H,9-13H2,(H,39,40)(H,29,30,32,33)
InChIKeyDLKZHLUYNOKEBV-UHFFFAOYSA-N
XLogP6.71
TPSA467.57 Ų
H-Bond Donors6
H-Bond Acceptors38
Rotatable Bonds19
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001628.67
LogP ≤ 56.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-isocyanoindazol-1-yl)purin-9-yl]acetate;ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid with MolForge

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Related Compounds

tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate
CID 155102892
Tert-butyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetate
CID 155102908
2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid
CID 155102920
Tert-butyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
CID 155102925
Tert-butyl 2-[6-(3-cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
CID 155102940
2-[2-[4-(4-Hydroxyphenyl)piperazin-1-yl]-6-(3-pyridin-3-ylindazol-1-yl)purin-9-yl]acetic acid
CID 155102970
2-[2-[4-(4-Hydroxyphenyl)piperazin-1-yl]-6-(3-prop-2-enylindazol-1-yl)purin-9-yl]acetic acid
CID 155103008
2-[6-[3-(Hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
CID 155103048
Ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate
CID 155103069
Methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate
CID 155103759
2-[6-(3-Cyanoindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
CID 155103777
Ethyl 2-[6-[3-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
CID 155103806

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-isocyanoindazol-1-yl)purin-9-yl]acetate;ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid?
The IUPAC name of ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-isocyanoindazol-1-yl)purin-9-yl]acetate;ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid (CID 164973531) is ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-isocyanoindazol-1-yl)purin-9-yl]acetate;ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid.
What is the SMILES notation for ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-isocyanoindazol-1-yl)purin-9-yl]acetate;ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid?
The canonical SMILES for ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-isocyanoindazol-1-yl)purin-9-yl]acetate;ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid is CCOC(=O)Cn1cnc2c(-n3nc(-c4nn[nH]n4)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3nc(-c4nn[nH]n4)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.[C-]#[N+]c1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)OCC)c2ccccc12.
What is the InChIKey of ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-isocyanoindazol-1-yl)purin-9-yl]acetate;ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid?
The InChIKey is DLKZHLUYNOKEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N12O3.C27H25N9O3.C25H22N12O3/c1-2-42-21(41)15-38-16-28-23-25(38)29-27(37-13-11-36(12-14-37)17-7-9-18(40)10-8-17)30-26(23)39-20-6-4-3-5-19(20)22(33-39)24-31-34-35-32-24;1-3-39-22(38)16-35-17-29-23-25(35)30-27(34-14-12-33(13-15-34)18-8-10-19(37)11-9-18)31-26(23)36-21-7-5-4-6-20(21)24(28-2)32-36;38-16-7-5-15(6-8-16)34-9-11-35(12-10-34)25-27-23-21(26-14-36(23)13-19(39)40)24(28-25)37-18-4-2-1-3-17(18)20(31-37)22-29-32-33-30-22/h3-10,16,40H,2,11-15H2,1H3,(H,31,32,34,35);4-11,17,37H,3,12-16H2,1H3;1-8,14,38H,9-13H2,(H,39,40)(H,29,30,32,33).
What are the key properties of ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-isocyanoindazol-1-yl)purin-9-yl]acetate;ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid?
ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-isocyanoindazol-1-yl)purin-9-yl]acetate;ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid has a molecular weight of 1628.67 g/mol, XLogP of 6.71, 19 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-isocyanoindazol-1-yl)purin-9-yl]acetate;ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-[3-(2H-tetrazol-5-yl)indazol-1-yl]purin-9-yl]acetic acid is sourced from PubChem (CID 164973531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).