1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid;2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-9-yl]acetic acid

C106H100N32O18 — CID 165075798

IUPAC1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid;2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-9-yl]acetic acid
SMILESCCC(=O)c1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c2ccccc12.CCC(=O)c1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3ncn(CC(=O)O)c23)c2ccccc12.CCOC(=O)c1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3ncn(CC(=O)O)c23)c2ccccc12.O=C(O)Cn1cnc2c(-n3ncc4c(C(=O)O)cccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C27H26N8O5.2C27H26N8O4.C25H22N8O5/c1-2-40-26(39)22-19-5-3-4-6-20(19)35(31-22)25-23-24(28-16-34(23)15-21(37)38)29-27(30-25)33-13-11-32(12-14-33)17-7-9-18(36)10-8-17;1-2-21(37)23-19-5-3-4-6-20(19)35(31-23)26-24-25(28-16-34(24)15-22(38)39)29-27(30-26)33-13-11-32(12-14-33)17-7-9-18(36)10-8-17;1-2-21(37)23-19-5-3-4-6-20(19)35(31-23)26-24-25(34(16-28-24)15-22(38)39)29-27(30-26)33-13-11-32(12-14-33)17-7-9-18(36)10-8-17;34-16-6-4-15(5-7-16)30-8-10-31(11-9-30)25-28-22-21(26-14-32(22)13-20(35)36)23(29-25)33-19-3-1-2-17(24(37)38)18(19)12-27-33/h3-10,16,36H,2,11-15H2,1H3,(H,37,38);2*3-10,16,36H,2,11-15H2,1H3,(H,38,39);1-7,12,14,34H,8-11,13H2,(H,35,36)(H,37,38)
InChIKeyUGZIBTKOBGVFIT-UHFFFAOYSA-N
MW2110.17 g/mol
LogP10.19
Rot. Bonds27

About 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid;2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-9-yl]acetic acid

1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid;2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-9-yl]acetic acid (PubChem CID 165075798) has the molecular formula C106H100N32O18 and a molecular weight of 2110.17 g/mol. Its IUPAC name is 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid;2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-9-yl]acetic acid.

Molecular Properties

Compound Name1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid;2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-9-yl]acetic acid
PubChem CID165075798
Molecular FormulaC106H100N32O18
Molecular Weight2110.17 g/mol
Exact Mass2108.79
IUPAC Name1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid;2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-9-yl]acetic acid
SMILESCCC(=O)c1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c2ccccc12.CCC(=O)c1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3ncn(CC(=O)O)c23)c2ccccc12.CCOC(=O)c1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3ncn(CC(=O)O)c23)c2ccccc12.O=C(O)Cn1cnc2c(-n3ncc4c(C(=O)O)cccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C27H26N8O5.2C27H26N8O4.C25H22N8O5/c1-2-40-26(39)22-19-5-3-4-6-20(19)35(31-22)25-23-24(28-16-34(23)15-21(37)38)29-27(30-25)33-13-11-32(12-14-33)17-7-9-18(36)10-8-17;1-2-21(37)23-19-5-3-4-6-20(19)35(31-23)26-24-25(28-16-34(24)15-22(38)39)29-27(30-26)33-13-11-32(12-14-33)17-7-9-18(36)10-8-17;1-2-21(37)23-19-5-3-4-6-20(19)35(31-23)26-24-25(34(16-28-24)15-22(38)39)29-27(30-26)33-13-11-32(12-14-33)17-7-9-18(36)10-8-17;34-16-6-4-15(5-7-16)30-8-10-31(11-9-30)25-28-22-21(26-14-32(22)13-20(35)36)23(29-25)33-19-3-1-2-17(24(37)38)18(19)12-27-33/h3-10,16,36H,2,11-15H2,1H3,(H,37,38);2*3-10,16,36H,2,11-15H2,1H3,(H,38,39);1-7,12,14,34H,8-11,13H2,(H,35,36)(H,37,38)
InChIKeyUGZIBTKOBGVFIT-UHFFFAOYSA-N
XLogP10.19
TPSA599.46 Ų
H-Bond Donors9
H-Bond Acceptors45
Rotatable Bonds27
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002110.17
LogP ≤ 510.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1045

Analyze 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid;2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-9-yl]acetic acid with MolForge

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Related Compounds

2-[3-(4-Hydroxyphenyl)quinolin-7-yl]-1-(2-methylpyrazol-3-yl)ethanone;1-(1-methylimidazol-2-yl)-2-(3-phenylquinolin-7-yl)ethanone;2-[3-(4-methylphenyl)quinolin-7-yl]-1-(2-methylpyrazol-3-yl)ethanone;1-(2-methylpyrazol-3-yl)-2-[3-(3-morpholin-4-ylphenyl)quinolin-7-yl]ethanone;1-(2-methylpyrazol-3-yl)-2-[3-[2-(trifluoromethyl)phenyl]quinolin-7-yl]ethanone;1-(2-methyl-1,2,4-triazol-3-yl)-2-(3-phenylquinolin-7-yl)ethanone
CID 161100958
2-[6-(3-Ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid
CID 155102887
Ethyl 1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]purin-6-yl]indazole-3-carboxylate
CID 155102901
Ethyl 1-[9-(2-ethoxy-2-oxoethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylate
CID 155103031
1-[9-(Carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid
CID 155103037
2-Hydroxy-5-(8-phenyl-5,6-dihydropyrrolo[2,3-h]cinnolin-7-yl)benzoic acid;2-hydroxy-5-(8-phenyl-5,6-dihydropyrrolo[2,3-h]quinazolin-7-yl)benzoic acid;2-hydroxy-5-(2-pyridazin-4-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyridin-3-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyrimidin-2-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid
CID 157167666
4,12-Bis(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrimido[5,4-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 157221104
4-Hydroxypent-3-en-2-one;2-(5-methylpyrazol-2-id-3-yl)pyridine;2-(1-phenylbenzimidazol-2-yl)phenol;pentakis(2-phenylpyridine);pyridine-2-carboxylic acid;tetrakis(rhodium);rhodium(2+)
CID 157456710
2-(4-acetylpiperazin-1-yl)-6-(2-methylpropyl)pyridine-4-carboxylic acid;1-[2-(dimethylamino)ethyl]-4-propan-2-ylindole-6-carboxylic acid;1-methyl-7-propan-2-ylindazole-3-carboxylic acid;2-methyl-7-propan-2-ylindazole-3-carboxylic acid;1-methyl-7-propan-2-yl-3-(3H-1,2,4-triazol-5-yl)indole;2-(2-methylpropyl)-6-piperidin-1-ylpyridine-4-carboxylic acid;2-(2-morpholin-4-ylethyl)-7-propan-2-ylindazole-5-carboxylic acid
CID 157480902
2-[4-(Furan-2-yl)-3,5,6,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-phenylpropan-1-one;2-[4-(furan-2-yl)-3,5,6,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylpropanoic acid;methyl 2-bromo-2-phenylpropanoate;methyl 2-[4-(furan-2-yl)-3,5,6,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-11-yl]-2-phenylpropanoate;methyl 2-phenylpropanoate;2-phenylpropanoic acid
CID 157503488
4,12-Bis(5-phenyl-[1,2,4]triazino[5,6-b]indol-7-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-bis(5-phenyltriazino[5,4-b]indol-7-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-bis(9-phenyltriazino[4,5-b]indol-7-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 157537222
4,12-Bis(5-phenylpyrazino[2,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4,12-bis(5-phenylpyridazino[4,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyrazino[2,3-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;4-(9-phenylcarbazol-2-yl)-12-(5-phenylpyridazino[4,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 157767306

Frequently Asked Questions

What is the IUPAC name of 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid;2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-9-yl]acetic acid?
The IUPAC name of 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid;2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-9-yl]acetic acid (CID 165075798) is 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid;2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-9-yl]acetic acid.
What is the SMILES notation for 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid;2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-9-yl]acetic acid?
The canonical SMILES for 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid;2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-9-yl]acetic acid is CCC(=O)c1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3c2ncn3CC(=O)O)c2ccccc12.CCC(=O)c1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3ncn(CC(=O)O)c23)c2ccccc12.CCOC(=O)c1nn(-c2nc(N3CCN(c4ccc(O)cc4)CC3)nc3ncn(CC(=O)O)c23)c2ccccc12.O=C(O)Cn1cnc2c(-n3ncc4c(C(=O)O)cccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid;2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-9-yl]acetic acid?
The InChIKey is UGZIBTKOBGVFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O5.2C27H26N8O4.C25H22N8O5/c1-2-40-26(39)22-19-5-3-4-6-20(19)35(31-22)25-23-24(28-16-34(23)15-21(37)38)29-27(30-25)33-13-11-32(12-14-33)17-7-9-18(36)10-8-17;1-2-21(37)23-19-5-3-4-6-20(19)35(31-23)26-24-25(28-16-34(24)15-22(38)39)29-27(30-26)33-13-11-32(12-14-33)17-7-9-18(36)10-8-17;1-2-21(37)23-19-5-3-4-6-20(19)35(31-23)26-24-25(34(16-28-24)15-22(38)39)29-27(30-26)33-13-11-32(12-14-33)17-7-9-18(36)10-8-17;34-16-6-4-15(5-7-16)30-8-10-31(11-9-30)25-28-22-21(26-14-32(22)13-20(35)36)23(29-25)33-19-3-1-2-17(24(37)38)18(19)12-27-33/h3-10,16,36H,2,11-15H2,1H3,(H,37,38);2*3-10,16,36H,2,11-15H2,1H3,(H,38,39);1-7,12,14,34H,8-11,13H2,(H,35,36)(H,37,38).
What are the key properties of 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid;2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-9-yl]acetic acid?
1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid;2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-9-yl]acetic acid has a molecular weight of 2110.17 g/mol, XLogP of 10.19, 27 rotatable bonds, 9 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid;2-[6-(3-ethoxycarbonylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-7-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(3-propanoylindazol-1-yl)purin-9-yl]acetic acid is sourced from PubChem (CID 165075798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).