4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylic acid;2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;2-[6-indazol-1-yl-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid

C120H114N40O15S — CID 165093972

IUPAC4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylic acid;2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;2-[6-indazol-1-yl-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid
SMILESCS(=O)(=O)CC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.C[C@H]1CN(c2ccc(O)cc2)CCN1c1nc(-n2ncc3ccccc32)c2ncn(CC(=O)O)c2n1.Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ccn2-c1ccncc1.O=C(O)Cn1cnc2c(-n3nc(C(=O)O)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccncc4)CC3)nc21
InChIInChI=1S/C26H26N8O4S.C25H22N8O5.C25H24N8O3.C23H21N9O2.C21H21N7O/c1-39(37,38)16-21(36)15-33-17-27-23-24(33)29-26(30-25(23)34-22-5-3-2-4-18(22)14-28-34)32-12-10-31(11-13-32)19-6-8-20(35)9-7-19;34-16-7-5-15(6-8-16)30-9-11-31(12-10-30)25-27-22-21(26-14-32(22)13-19(35)36)23(28-25)33-18-4-2-1-3-17(18)20(29-33)24(37)38;1-16-13-30(18-6-8-19(34)9-7-18)10-11-32(16)25-28-23-22(26-15-31(23)14-21(35)36)24(29-25)33-20-5-3-2-4-17(20)12-27-33;33-19(34)14-31-15-25-20-21(31)27-23(28-22(20)32-18-4-2-1-3-16(18)13-26-32)30-11-9-29(10-12-30)17-5-7-24-8-6-17;22-19-18-7-10-28(16-5-8-23-9-6-16)20(18)25-21(24-19)27-13-11-26(12-14-27)15-1-3-17(29)4-2-15/h2-9,14,17,35H,10-13,15-16H2,1H3;1-8,14,34H,9-13H2,(H,35,36)(H,37,38);2-9,12,15-16,34H,10-11,13-14H2,1H3,(H,35,36);1-8,13,15H,9-12,14H2,(H,33,34);1-10,29H,11-14H2,(H2,22,24,25)/t;;16-;;/m..0../s1
InChIKeyXENPPURITANXQS-MCYMHFNLSA-N
MW2388.56 g/mol
LogP10.86
Rot. Bonds26

About 4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylic acid;2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;2-[6-indazol-1-yl-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid

4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylic acid;2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;2-[6-indazol-1-yl-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid (PubChem CID 165093972) has the molecular formula C120H114N40O15S and a molecular weight of 2388.56 g/mol. Its IUPAC name is 4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylic acid;2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;2-[6-indazol-1-yl-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid.

Molecular Properties

Compound Name4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylic acid;2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;2-[6-indazol-1-yl-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid
PubChem CID165093972
Molecular FormulaC120H114N40O15S
Molecular Weight2388.56 g/mol
Exact Mass2386.91
IUPAC Name4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylic acid;2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;2-[6-indazol-1-yl-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid
SMILESCS(=O)(=O)CC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.C[C@H]1CN(c2ccc(O)cc2)CCN1c1nc(-n2ncc3ccccc32)c2ncn(CC(=O)O)c2n1.Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ccn2-c1ccncc1.O=C(O)Cn1cnc2c(-n3nc(C(=O)O)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccncc4)CC3)nc21
InChIInChI=1S/C26H26N8O4S.C25H22N8O5.C25H24N8O3.C23H21N9O2.C21H21N7O/c1-39(37,38)16-21(36)15-33-17-27-23-24(33)29-26(30-25(23)34-22-5-3-2-4-18(22)14-28-34)32-12-10-31(11-13-32)19-6-8-20(35)9-7-19;34-16-7-5-15(6-8-16)30-9-11-31(12-10-30)25-27-22-21(26-14-32(22)13-19(35)36)23(28-25)33-18-4-2-1-3-17(18)20(29-33)24(37)38;1-16-13-30(18-6-8-19(34)9-7-18)10-11-32(16)25-28-23-22(26-15-31(23)14-21(35)36)24(29-25)33-20-5-3-2-4-17(20)12-27-33;33-19(34)14-31-15-25-20-21(31)27-23(28-22(20)32-18-4-2-1-3-16(18)13-26-32)30-11-9-29(10-12-30)17-5-7-24-8-6-17;22-19-18-7-10-28(16-5-8-23-9-6-16)20(18)25-21(24-19)27-13-11-26(12-14-27)15-1-3-17(29)4-2-15/h2-9,14,17,35H,10-13,15-16H2,1H3;1-8,14,34H,9-13H2,(H,35,36)(H,37,38);2-9,12,15-16,34H,10-11,13-14H2,1H3,(H,35,36);1-8,13,15H,9-12,14H2,(H,33,34);1-10,29H,11-14H2,(H2,22,24,25)/t;;16-;;/m..0../s1
InChIKeyXENPPURITANXQS-MCYMHFNLSA-N
XLogP10.86
TPSA641.92 Ų
H-Bond Donors9
H-Bond Acceptors51
Rotatable Bonds26
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002388.56
LogP ≤ 510.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1051

Analyze 4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylic acid;2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;2-[6-indazol-1-yl-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;bis(2-(2-methylpropyl)benzoic acid);2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;5-propan-2-yl-1H-imidazole;3-propan-2-ylpyrazine-2-carboxylic acid;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridazine-4-carboxylic acid
CID 158930435
2-(benzenesulfonyl)-1-(2-propan-2-ylphenyl)ethanone;2-cyclopropylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;1,1-dimethyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;3-methylbutanoic acid;4-methylpentanoic acid;2-methylpropanoic acid;N-methyl-1-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methanamine;1-methyl-3-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)urea;2-(2-methylpropyl)benzoic acid;2-(2-methylpropyl)phenol;[2-(2-methylpropyl)phenyl] sulfamate;2-methylsulfonyl-1-(2-propan-2-ylphenyl)ethanone;4-propan-2-ylbenzoic acid;3-propan-2-yl-1H-indole;3-propan-2-ylpyrazine-2-carboxylic acid;3-propan-2-yl-2H-pyrazolo[3,4-b]pyridine;3-propan-2-ylpyridazine-4-carboxylic acid
CID 159046995
3-Cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;1-[3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenylpyrazolo[5,4-b]pyridin-6-yl]-2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylethanone;di(imidazol-1-yl)methanone;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;4-pyrrolidin-1-ylpiperidine-1-sulfonamide
CID 160018036
2-[2,6-bis(3-oxo-1H-isoindol-2-yl)purin-9-yl]acetic acid;2-[6-(1,3-dihydroisoindol-2-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-b]pyridin-3-yl)purin-9-yl]acetic acid;2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-(triazolo[4,5-c]pyridin-3-yl)purin-9-yl]acetic acid
CID 164950577
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
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
4-[4-[9-(2-Aminoethyl)-6-indazol-1-ylpurin-2-yl]piperazin-1-yl]phenol;2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione
CID 164972700

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylic acid;2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;2-[6-indazol-1-yl-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid?
The IUPAC name of 4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylic acid;2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;2-[6-indazol-1-yl-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid (CID 165093972) is 4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylic acid;2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;2-[6-indazol-1-yl-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid.
What is the SMILES notation for 4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylic acid;2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;2-[6-indazol-1-yl-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid?
The canonical SMILES for 4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylic acid;2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;2-[6-indazol-1-yl-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid is CS(=O)(=O)CC(=O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.C[C@H]1CN(c2ccc(O)cc2)CCN1c1nc(-n2ncc3ccccc32)c2ncn(CC(=O)O)c2n1.Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ccn2-c1ccncc1.O=C(O)Cn1cnc2c(-n3nc(C(=O)O)c4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C(O)Cn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccncc4)CC3)nc21.
What is the InChIKey of 4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylic acid;2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;2-[6-indazol-1-yl-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid?
The InChIKey is XENPPURITANXQS-MCYMHFNLSA-N. The full InChI is InChI=1S/C26H26N8O4S.C25H22N8O5.C25H24N8O3.C23H21N9O2.C21H21N7O/c1-39(37,38)16-21(36)15-33-17-27-23-24(33)29-26(30-25(23)34-22-5-3-2-4-18(22)14-28-34)32-12-10-31(11-13-32)19-6-8-20(35)9-7-19;34-16-7-5-15(6-8-16)30-9-11-31(12-10-30)25-27-22-21(26-14-32(22)13-19(35)36)23(28-25)33-18-4-2-1-3-17(18)20(29-33)24(37)38;1-16-13-30(18-6-8-19(34)9-7-18)10-11-32(16)25-28-23-22(26-15-31(23)14-21(35)36)24(29-25)33-20-5-3-2-4-17(20)12-27-33;33-19(34)14-31-15-25-20-21(31)27-23(28-22(20)32-18-4-2-1-3-16(18)13-26-32)30-11-9-29(10-12-30)17-5-7-24-8-6-17;22-19-18-7-10-28(16-5-8-23-9-6-16)20(18)25-21(24-19)27-13-11-26(12-14-27)15-1-3-17(29)4-2-15/h2-9,14,17,35H,10-13,15-16H2,1H3;1-8,14,34H,9-13H2,(H,35,36)(H,37,38);2-9,12,15-16,34H,10-11,13-14H2,1H3,(H,35,36);1-8,13,15H,9-12,14H2,(H,33,34);1-10,29H,11-14H2,(H2,22,24,25)/t;;16-;;/m..0../s1.
What are the key properties of 4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylic acid;2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;2-[6-indazol-1-yl-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid?
4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylic acid;2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;2-[6-indazol-1-yl-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid has a molecular weight of 2388.56 g/mol, XLogP of 10.86, 26 rotatable bonds, 9 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)piperazin-1-yl]phenol;1-[9-(carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-3-carboxylic acid;2-[2-[(2S)-4-(4-hydroxyphenyl)-2-methylpiperazin-1-yl]-6-indazol-1-ylpurin-9-yl]acetic acid;1-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]-3-methylsulfonylpropan-2-one;2-[6-indazol-1-yl-2-(4-pyridin-4-ylpiperazin-1-yl)purin-9-yl]acetic acid is sourced from PubChem (CID 165093972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).