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

C56H52N18O4 — CID 164972700

IUPAC4-[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
SMILESNCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C1c2ccccc2C(=O)N1CCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C32H27N9O3.C24H25N9O/c42-23-11-9-22(10-12-23)37-13-15-38(16-14-37)32-35-28-27(29(36-32)41-26-8-4-1-5-21(26)19-34-41)33-20-39(28)17-18-40-30(43)24-6-2-3-7-25(24)31(40)44;25-9-10-32-16-26-21-22(32)28-24(29-23(21)33-20-4-2-1-3-17(20)15-27-33)31-13-11-30(12-14-31)18-5-7-19(34)8-6-18/h1-12,19-20,42H,13-18H2;1-8,15-16,34H,9-14,25H2
InChIKeyDIORMUAZTPXZEL-UHFFFAOYSA-N
MW1041.15 g/mol
LogP5.65
Rot. Bonds11

About 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

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 (PubChem CID 164972700) has the molecular formula C56H52N18O4 and a molecular weight of 1041.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID164972700
Molecular FormulaC56H52N18O4
Molecular Weight1041.15 g/mol
Exact Mass1040.44
IUPAC Name4-[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
SMILESNCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C1c2ccccc2C(=O)N1CCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C32H27N9O3.C24H25N9O/c42-23-11-9-22(10-12-23)37-13-15-38(16-14-37)32-35-28-27(29(36-32)41-26-8-4-1-5-21(26)19-34-41)33-20-39(28)17-18-40-30(43)24-6-2-3-7-25(24)31(40)44;25-9-10-32-16-26-21-22(32)28-24(29-23(21)33-20-4-2-1-3-17(20)15-27-33)31-13-11-30(12-14-31)18-5-7-19(34)8-6-18/h1-12,19-20,42H,13-18H2;1-8,15-16,34H,9-14,25H2
InChIKeyDIORMUAZTPXZEL-UHFFFAOYSA-N
XLogP5.65
TPSA239.66 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.15
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

8-tert-butylisoquinoline;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;1-tert-butyl-6-(1-methylpyrazol-4-yl)indole;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;8-tert-butyl-2-(4-pyrrolidin-1-ylphenyl)imidazo[1,2-a]pyridine;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine;8-tert-butyl-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine
CID 160208400
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide;N-(4-hydroxyphenyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-(6-methyl-3-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide;5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(6-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 160346008
N-[2-(3,5-dimethyl-2-pyridinyl)ethyl]-3-[3-[(3-fluoro-4-hydroxyphenyl)methylcarbamoyl]-5-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]-5-[[4-methyl-5-[6-[3-[[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-7-yl]pyrimidin-4-yl]-1,2,4-triazol-3-yl]methylamino]benzamide
CID 166874791
1-[9-(Carboxymethyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]indazole-4-carboxylic acid
CID 155103037
2-[2-[2-[4-(4-Hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione
CID 155103992
3-Methylimidazo[4,5-b]pyridine;3-methylimidazo[4,5-c]pyridine;1-methylindazole;1-methylindole;2-methylisoindole-1,3-dione;1-methylpyrazolo[5,4-c]pyridine;1-methylpyrrolo[2,3-c]pyridine
CID 157478729
1-Methylbenzimidazole;1-methylimidazo[4,5-b]pyridine;bis(3-methylimidazo[4,5-b]pyridine);bis(3-methylimidazo[4,5-c]pyridine);1-methylindazole;1-methylindole;2-methylisoindole-1,3-dione;bis(1-methylpyrazolo[5,4-b]pyridine);bis(1-methylpyrazolo[5,4-c]pyridine);1-methylpyrrolo[2,3-b]pyridine;bis(1-methylpyrrolo[2,3-c]pyridine)
CID 157524273
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;5-propan-2-yl-1H-pyrazole
CID 157570287
5-[[4-Amino-3-(4-fluoro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;5-[[4-amino-3-(3-hydroxyprop-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-1,3-dimethyl-6-(2-methylphenyl)pyrazolo[4,5-d]pyrimidin-7-one;2-[(6-aminopurin-9-yl)methyl]-6-ethanimidoyl-5-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one
CID 157810622
5-(4-Amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-dihydroindol-2-one;3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol;ethane;3-phenyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;9-propan-2-ylpurin-6-amine;1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;1-propan-2-yl-3-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 157949222
2-[[4-Amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[(4-amino-3-isocyanopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[(6-aminopurin-9-yl)methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one
CID 158053665
2-Hydroxy-5-(2-pyrazin-2-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid;2-hydroxy-5-(2-pyridazin-3-yl-4,5-dihydrobenzo[e]indol-3-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;2-hydroxy-5-(2-pyrimidin-4-yl-4,5-dihydrobenzo[e]indol-3-yl)benzoic acid
CID 158264271

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.O=C1c2ccccc2C(=O)N1CCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 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?
The InChIKey is DIORMUAZTPXZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N9O3.C24H25N9O/c42-23-11-9-22(10-12-23)37-13-15-38(16-14-37)32-35-28-27(29(36-32)41-26-8-4-1-5-21(26)19-34-41)33-20-39(28)17-18-40-30(43)24-6-2-3-7-25(24)31(40)44;25-9-10-32-16-26-21-22(32)28-24(29-23(21)33-20-4-2-1-3-17(20)15-27-33)31-13-11-30(12-14-31)18-5-7-19(34)8-6-18/h1-12,19-20,42H,13-18H2;1-8,15-16,34H,9-14,25H2.
What are the key properties of 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?
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 has a molecular weight of 1041.15 g/mol, XLogP of 5.65, 11 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164972700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).