1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid

C100H94N32O15 — CID 164952731

IUPAC1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid
SMILESCC(C(=O)O)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.CC(C(=O)O)n1cnc2nc(N3CCN(c4ccc(O)cc4)CC3)nc(-n3ncc4ccccc43)c21.O=C(O)Cn1cnc2c(-n3ncc4cc(C(=O)O)ccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4cc(CO)ccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H22N8O5.C25H24N8O4.2C25H24N8O3/c34-18-4-2-17(3-5-18)30-7-9-31(10-8-30)25-28-22-21(26-14-32(22)13-20(35)36)23(29-25)33-19-6-1-15(24(37)38)11-16(19)12-27-33;34-14-16-1-6-20-17(11-16)12-27-33(20)24-22-23(32(15-26-22)13-21(36)37)28-25(29-24)31-9-7-30(8-10-31)18-2-4-19(35)5-3-18;1-16(24(35)36)32-15-26-22-21(32)23(33-20-5-3-2-4-17(20)14-27-33)29-25(28-22)31-12-10-30(11-13-31)18-6-8-19(34)9-7-18;1-16(24(35)36)32-15-26-21-22(32)28-25(29-23(21)33-20-5-3-2-4-17(20)14-27-33)31-12-10-30(11-13-31)18-6-8-19(34)9-7-18/h1-6,11-12,14,34H,7-10,13H2,(H,35,36)(H,37,38);1-6,11-12,15,34-35H,7-10,13-14H2,(H,36,37);2*2-9,14-16,34H,10-13H2,1H3,(H,35,36)
InChIKeyATKFGSYXGPGKBX-UHFFFAOYSA-N
MW1984.06 g/mol
LogP9.44
Rot. Bonds22

About 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid

1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid (PubChem CID 164952731) has the molecular formula C100H94N32O15 and a molecular weight of 1984.06 g/mol. Its IUPAC name is 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid.

Molecular Properties

Compound Name1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid
PubChem CID164952731
Molecular FormulaC100H94N32O15
Molecular Weight1984.06 g/mol
Exact Mass1982.76
IUPAC Name1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid
SMILESCC(C(=O)O)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.CC(C(=O)O)n1cnc2nc(N3CCN(c4ccc(O)cc4)CC3)nc(-n3ncc4ccccc43)c21.O=C(O)Cn1cnc2c(-n3ncc4cc(C(=O)O)ccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4cc(CO)ccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C25H22N8O5.C25H24N8O4.2C25H24N8O3/c34-18-4-2-17(3-5-18)30-7-9-31(10-8-30)25-28-22-21(26-14-32(22)13-20(35)36)23(29-25)33-19-6-1-15(24(37)38)11-16(19)12-27-33;34-14-16-1-6-20-17(11-16)12-27-33(20)24-22-23(32(15-26-22)13-21(36)37)28-25(29-24)31-9-7-30(8-10-31)18-2-4-19(35)5-3-18;1-16(24(35)36)32-15-26-22-21(32)23(33-20-5-3-2-4-17(20)14-27-33)29-25(28-22)31-12-10-30(11-13-31)18-6-8-19(34)9-7-18;1-16(24(35)36)32-15-26-21-22(32)28-25(29-23(21)33-20-5-3-2-4-17(20)14-27-33)31-12-10-30(11-13-31)18-6-8-19(34)9-7-18/h1-6,11-12,14,34H,7-10,13H2,(H,35,36)(H,37,38);1-6,11-12,15,34-35H,7-10,13-14H2,(H,36,37);2*2-9,14-16,34H,10-13H2,1H3,(H,35,36)
InChIKeyATKFGSYXGPGKBX-UHFFFAOYSA-N
XLogP9.44
TPSA559.25 Ų
H-Bond Donors10
H-Bond Acceptors42
Rotatable Bonds22
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001984.06
LogP ≤ 59.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1042

Analyze 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid with MolForge

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Related Compounds

1-(5-Fluoro-2-pyridinyl)indole-5-carboxylic acid;1-(2-methoxy-4-pyridinyl)indole-5-carboxylic acid;1-(6-methoxy-3-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-3-pyridinyl)indole-5-carboxylic acid;1-pyridin-2-ylindole-5-carboxylic acid;1-pyridin-3-ylindole-5-carboxylic acid;1-pyridin-4-ylindole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid
CID 157196375
2-[3,5-Bis[3-(2-methylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]-3-(2-methylphenyl)imidazo[4,5-b]pyridine;9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(iridium);bis(2-phenylpyridine);pyridine-2-carboxylic acid;quinolin-8-ol;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 158289506
1-(5-Fluoro-2-pyridinyl)indole-5-carboxylic acid;1-(6-methoxy-3-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-pyridin-2-ylindole-5-carboxylic acid;1-pyridin-3-ylindole-5-carboxylic acid;1-pyridin-4-ylindole-5-carboxylic acid;1-pyrimidin-5-ylindole-5-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid
CID 158411968
1-(4-Methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid
CID 158724422
1-(5-Fluoro-2-pyridinyl)indole-5-carboxylic acid;1-pyridin-2-ylindole-5-carboxylic acid;1-pyrimidin-5-ylindole-5-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid
CID 158884022
1-(2-Methylpyrimidin-4-yl)indole-5-carboxylic acid;1-pyrazin-2-ylindole-5-carboxylic acid;1-pyridin-2-ylindole-5-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid
CID 159053315
1-(2-Methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid
CID 159500266
1-(2-Methylpyrimidin-4-yl)indole-5-carboxylic acid;1-pyridin-2-ylindole-5-carboxylic acid;1-pyrimidin-5-ylindole-5-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid
CID 159845459
3-[[1-(3,3-Difluoro-2-hydroxybutyl)-5-fluoroindazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(2-methylpropyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(oxolan-3-yl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[[5-fluoro-1-(2-pyrrolidin-1-ylethyl)indazol-3-yl]methyl]pyridine-4-carboxylic acid;3-[(5-methyl-1-propylindazol-3-yl)methyl]pyridine-4-carboxylic acid;3-[(1-methylpyrrolo[2,3-b]pyridin-3-yl)methyl]pyridine-4-carboxylic acid
CID 159953482
1-(5-Fluoro-2-pyridinyl)indole-5-carboxylic acid;1-pyridin-2-ylindole-5-carboxylic acid;1-pyridin-3-ylindole-5-carboxylic acid;1-pyridin-4-ylindole-5-carboxylic acid;1-pyrimidin-5-ylindole-5-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid
CID 160060356
1-(2-Methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-pyrimidin-5-ylindole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid
CID 161493805
1-(5-Fluoro-2-pyridinyl)indole-5-carboxylic acid;1-pyridin-2-ylindole-5-carboxylic acid;1-pyridin-3-ylindole-5-carboxylic acid;1-pyrimidin-5-ylindole-5-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid
CID 161874828

Frequently Asked Questions

What is the IUPAC name of 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid?
The IUPAC name of 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid (CID 164952731) is 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid.
What is the SMILES notation for 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid?
The canonical SMILES for 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid is CC(C(=O)O)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.CC(C(=O)O)n1cnc2nc(N3CCN(c4ccc(O)cc4)CC3)nc(-n3ncc4ccccc43)c21.O=C(O)Cn1cnc2c(-n3ncc4cc(C(=O)O)ccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4cc(CO)ccc43)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-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid?
The InChIKey is ATKFGSYXGPGKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O5.C25H24N8O4.2C25H24N8O3/c34-18-4-2-17(3-5-18)30-7-9-31(10-8-30)25-28-22-21(26-14-32(22)13-20(35)36)23(29-25)33-19-6-1-15(24(37)38)11-16(19)12-27-33;34-14-16-1-6-20-17(11-16)12-27-33(20)24-22-23(32(15-26-22)13-21(36)37)28-25(29-24)31-9-7-30(8-10-31)18-2-4-19(35)5-3-18;1-16(24(35)36)32-15-26-22-21(32)23(33-20-5-3-2-4-17(20)14-27-33)29-25(28-22)31-12-10-30(11-13-31)18-6-8-19(34)9-7-18;1-16(24(35)36)32-15-26-21-22(32)28-25(29-23(21)33-20-5-3-2-4-17(20)14-27-33)31-12-10-30(11-13-31)18-6-8-19(34)9-7-18/h1-6,11-12,14,34H,7-10,13H2,(H,35,36)(H,37,38);1-6,11-12,15,34-35H,7-10,13-14H2,(H,36,37);2*2-9,14-16,34H,10-13H2,1H3,(H,35,36).
What are the key properties of 1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid?
1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid has a molecular weight of 1984.06 g/mol, XLogP of 9.44, 22 rotatable bonds, 10 hydrogen bond donors, and 42 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-5-carboxylic acid;2-[6-[5-(hydroxymethyl)indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-7-yl]propanoic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid is sourced from PubChem (CID 164952731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).