4-[2-[[3-(diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol

C52H59N16O3+ — CID 123903882

IUPAC4-[2-[[3-(diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol
SMILESCCN(CC)CCC(Nc1ncc2ncn(-c3ccc(O)c(C)c3)c2n1)c1nc2cnc(N3CCC([n+]4cn(-c5ccc(O)c(C)c5)c5nc(N6CCCC6)ncc54)CC3)nc2n1-c1ccc(O)c(C)c1
InChIInChI=1S/C52H58N16O3/c1-6-62(7-2)21-18-39(58-50-53-27-40-46(59-50)65(30-56-40)36-10-13-43(69)32(3)24-36)47-57-41-28-54-51(60-48(41)68(47)38-12-15-45(71)34(5)26-38)64-22-16-35(17-23-64)66-31-67(37-11-14-44(70)33(4)25-37)49-42(66)29-55-52(61-49)63-19-8-9-20-63/h10-15,24-31,35,39H,6-9,16-23H2,1-5H3,(H3-,53,58,59,69,70,71)/p+1
InChIKeyOQOCGMUFMOZFJL-UHFFFAOYSA-O
MW956.15 g/mol
LogP7.33
Rot. Bonds14

About 4-[2-[[3-(diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol

4-[2-[[3-(diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol (PubChem CID 123903882) has the molecular formula C52H59N16O3+ and a molecular weight of 956.15 g/mol. Its IUPAC name is 4-[2-[[3-(diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[2-[[3-(diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol
PubChem CID123903882
Molecular FormulaC52H59N16O3+
Molecular Weight956.15 g/mol
Exact Mass955.50
IUPAC Name4-[2-[[3-(diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol
SMILESCCN(CC)CCC(Nc1ncc2ncn(-c3ccc(O)c(C)c3)c2n1)c1nc2cnc(N3CCC([n+]4cn(-c5ccc(O)c(C)c5)c5nc(N6CCCC6)ncc54)CC3)nc2n1-c1ccc(O)c(C)c1
InChIInChI=1S/C52H58N16O3/c1-6-62(7-2)21-18-39(58-50-53-27-40-46(59-50)65(30-56-40)36-10-13-43(69)32(3)24-36)47-57-41-28-54-51(60-48(41)68(47)38-12-15-45(71)34(5)26-38)64-22-16-35(17-23-64)66-31-67(37-11-14-44(70)33(4)25-37)49-42(66)29-55-52(61-49)63-19-8-9-20-63/h10-15,24-31,35,39H,6-9,16-23H2,1-5H3,(H3-,53,58,59,69,70,71)/p+1
InChIKeyOQOCGMUFMOZFJL-UHFFFAOYSA-O
XLogP7.33
TPSA204.23 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.15
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[2-[[3-(diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol with MolForge

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Related Compounds

N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-[6-(2-hydroxy-phenyl)-pyridin-3-ylmethyl]-9H-purine-2,6-diamine
CID 136219283
4-[6-[(4-Ethylphenyl)methylamino]imidazo[4,5-b]pyridin-3-yl]phenol
CID 71521091
2-[5-[[2-[(4-Aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]-2-pyridinyl]phenol
CID 155539272
2-[[2-(2-Hydroxyphenyl)-4-(4-methylpiperazin-1-yl)imidazo[4,5-c]pyridin-1-yl]methyl]phenol
CID 145955961
2-(7-Amino-3-benzylimidazo[4,5-b]pyridin-2-yl)phenol
CID 145959378
4-[[2-(Methylamino)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridin-6-yl]amino]phenol
CID 117770551
4-[2-[[2-(4-Pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117091628
2-[2-[4-[[9-[(4-Fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]ethyl]phenol
CID 19994658
3-[4-amino-1-[[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenol
CID 90345084
2-[2-[[2-(5-Fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 151351196
2-[2-[[2-(2-Fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 151817565
4-N-[4-(difluoromethoxy)-3-fluorophenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;5-fluoro-2-(4-fluoro-2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;5-fluoro-2-(2-methylimidazo[4,5-b]pyridin-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 157197643

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol?
The IUPAC name of 4-[2-[[3-(diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol (CID 123903882) is 4-[2-[[3-(diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol.
What is the SMILES notation for 4-[2-[[3-(diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol?
The canonical SMILES for 4-[2-[[3-(diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol is CCN(CC)CCC(Nc1ncc2ncn(-c3ccc(O)c(C)c3)c2n1)c1nc2cnc(N3CCC([n+]4cn(-c5ccc(O)c(C)c5)c5nc(N6CCCC6)ncc54)CC3)nc2n1-c1ccc(O)c(C)c1.
What is the InChIKey of 4-[2-[[3-(diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol?
The InChIKey is OQOCGMUFMOZFJL-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H58N16O3/c1-6-62(7-2)21-18-39(58-50-53-27-40-46(59-50)65(30-56-40)36-10-13-43(69)32(3)24-36)47-57-41-28-54-51(60-48(41)68(47)38-12-15-45(71)34(5)26-38)64-22-16-35(17-23-64)66-31-67(37-11-14-44(70)33(4)25-37)49-42(66)29-55-52(61-49)63-19-8-9-20-63/h10-15,24-31,35,39H,6-9,16-23H2,1-5H3,(H3-,53,58,59,69,70,71)/p+1.
What are the key properties of 4-[2-[[3-(diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol?
4-[2-[[3-(diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol has a molecular weight of 956.15 g/mol, XLogP of 7.33, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol is sourced from PubChem (CID 123903882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).