2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid;methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate

C101H96FN33O13 — CID 164971843

IUPAC2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid;methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate
SMILESCC(C)(C(=O)O)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.COC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)CCC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ncc(O)cc4F)CC3)nc21
InChIInChI=1S/C27H26N8O4.C26H26N8O3.C25H24N8O3.C23H20FN9O3/c36-20-7-5-19(6-8-20)32-11-13-33(14-12-32)27-30-25-24(28-17-34(25)16-21(37)9-10-23(38)39)26(31-27)35-22-4-2-1-3-18(22)15-29-35;1-26(2,24(36)37)33-16-27-21-22(33)29-25(30-23(21)34-20-6-4-3-5-17(20)15-28-34)32-13-11-31(12-14-32)18-7-9-19(35)10-8-18;1-36-21(35)15-32-16-26-22-23(32)28-25(29-24(22)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;24-16-9-15(34)11-25-20(16)30-5-7-31(8-6-30)23-28-21-19(26-13-32(21)12-18(35)36)22(29-23)33-17-4-2-1-3-14(17)10-27-33/h1-8,15,17,36H,9-14,16H2,(H,38,39);3-10,15-16,35H,11-14H2,1-2H3,(H,36,37);2-9,14,16,34H,10-13,15H2,1H3;1-4,9-11,13,34H,5-8,12H2,(H,35,36)
InChIKeyDFQNSTKTKWJXJX-UHFFFAOYSA-N
MW1999.09 g/mol
LogP9.83
Rot. Bonds23

About 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid;methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate

2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid;methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate (PubChem CID 164971843) has the molecular formula C101H96FN33O13 and a molecular weight of 1999.09 g/mol. Its IUPAC name is 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid;methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate.

Molecular Properties

Compound Name2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid;methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate
PubChem CID164971843
Molecular FormulaC101H96FN33O13
Molecular Weight1999.09 g/mol
Exact Mass1997.78
IUPAC Name2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid;methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate
SMILESCC(C)(C(=O)O)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.COC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)CCC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ncc(O)cc4F)CC3)nc21
InChIInChI=1S/C27H26N8O4.C26H26N8O3.C25H24N8O3.C23H20FN9O3/c36-20-7-5-19(6-8-20)32-11-13-33(14-12-32)27-30-25-24(28-17-34(25)16-21(37)9-10-23(38)39)26(31-27)35-22-4-2-1-3-18(22)15-29-35;1-26(2,24(36)37)33-16-27-21-22(33)29-25(30-23(21)34-20-6-4-3-5-17(20)15-28-34)32-13-11-31(12-14-32)18-7-9-19(35)10-8-18;1-36-21(35)15-32-16-26-22-23(32)28-25(29-24(22)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;24-16-9-15(34)11-25-20(16)30-5-7-31(8-6-30)23-28-21-19(26-13-32(21)12-18(35)36)22(29-23)33-17-4-2-1-3-14(17)10-27-33/h1-8,15,17,36H,9-14,16H2,(H,38,39);3-10,15-16,35H,11-14H2,1-2H3,(H,36,37);2-9,14,16,34H,10-13,15H2,1H3;1-4,9-11,13,34H,5-8,12H2,(H,35,36)
InChIKeyDFQNSTKTKWJXJX-UHFFFAOYSA-N
XLogP9.83
TPSA520.68 Ų
H-Bond Donors7
H-Bond Acceptors43
Rotatable Bonds23
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001999.09
LogP ≤ 59.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1043

Analyze 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid;methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate with MolForge

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Related Compounds

5-[2-[4-(5-Hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentanoic acid
CID 155102939
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
4-[4-[4-Amino-7-(2-methyl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-yl]piperazin-1-yl]phenol;4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;2-[6-(benzimidazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol
CID 164953628
2-[2-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(ethylcarbamoyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(2-hydroxyacetyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]butanoic acid
CID 164956496
2-[6-(5-ethylindazol-1-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(4-methylindazol-1-yl)purin-9-yl]acetic acid;bis(2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(5-methylindazol-1-yl)purin-9-yl]acetic acid);1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-7H-purin-6-yl]indazol-5-yl]ethanone
CID 164957934
Tert-butyl 2-aminoacetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid
CID 164963127
4-[4-[6-Amino-9-(2-methylphenyl)purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-amino-9-(3-methylphenyl)purin-2-yl]piperazin-1-yl]phenol;4-[4-[6-amino-9-(3-phenylphenyl)purin-2-yl]piperazin-1-yl]phenol;ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;4-[4-(8-pyridin-3-ylpyrrolo[1,2-a]pyrimidin-2-yl)piperazin-1-yl]phenol
CID 164966816
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
1-[3-[6-Amino-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]cyclohexyl]ethanone;4-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;6-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]hexan-2-one;1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]piperidin-3-yl]ethanone;1-[1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]pyrrolidin-3-yl]ethanone
CID 164981462
Ethyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid
CID 164981880
4-[4-[9-(2-Aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]pentan-2-one;4-[4-[6-indazol-1-yl-9-(3-methylsulfonylpropyl)purin-2-yl]piperazin-1-yl]phenol;2-[6-indazol-1-yl-2-(2-oxoimidazolidin-1-yl)purin-9-yl]acetic acid
CID 164982267
3-Cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid;4-[4-[6-[1-hydroxybutan-2-yl(methyl)amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol;6-[4-[6-indazol-1-yl-9-(oxolan-3-yl)purin-2-yl]piperazin-1-yl]pyridin-3-ol;methyl 2-[[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]amino]acetate
CID 164982783

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid;methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
The IUPAC name of 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid;methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate (CID 164971843) is 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid;methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate.
What is the SMILES notation for 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid;methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
The canonical SMILES for 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid;methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate is CC(C)(C(=O)O)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.COC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)CCC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ncc(O)cc4F)CC3)nc21.
What is the InChIKey of 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid;methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
The InChIKey is DFQNSTKTKWJXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O4.C26H26N8O3.C25H24N8O3.C23H20FN9O3/c36-20-7-5-19(6-8-20)32-11-13-33(14-12-32)27-30-25-24(28-17-34(25)16-21(37)9-10-23(38)39)26(31-27)35-22-4-2-1-3-18(22)15-29-35;1-26(2,24(36)37)33-16-27-21-22(33)29-25(30-23(21)34-20-6-4-3-5-17(20)15-28-34)32-13-11-31(12-14-32)18-7-9-19(35)10-8-18;1-36-21(35)15-32-16-26-22-23(32)28-25(29-24(22)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;24-16-9-15(34)11-25-20(16)30-5-7-31(8-6-30)23-28-21-19(26-13-32(21)12-18(35)36)22(29-23)33-17-4-2-1-3-14(17)10-27-33/h1-8,15,17,36H,9-14,16H2,(H,38,39);3-10,15-16,35H,11-14H2,1-2H3,(H,36,37);2-9,14,16,34H,10-13,15H2,1H3;1-4,9-11,13,34H,5-8,12H2,(H,35,36).
What are the key properties of 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid;methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate?
2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid;methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate has a molecular weight of 1999.09 g/mol, XLogP of 9.83, 23 rotatable bonds, 7 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-fluoro-5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-2-methylpropanoic acid;5-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-4-oxopentanoic acid;methyl 2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetate is sourced from PubChem (CID 164971843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).