8-(4-chlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[4-(dibutylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[3-(dibutylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-(4-methylphenyl)purine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione

C98H146ClN25O10 — CID 157486431

IUPAC8-(4-chlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[4-(dibutylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[3-(dibutylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-(4-methylphenyl)purine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione
SMILESCCCCN(CCCC)CCCCn1c(CC)nc2c1c(=O)n(C)c(=O)n2C.CCCCN(CCCC)CCCn1c(C)nc2c1c(=O)n(C)c(=O)n2C.CCN(CC)CCn1c(-c2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C.CCN(CC)CCn1c(-c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C.CCN(CC)CCn1c(-c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H37N5O2.C20H27N5O2.C19H24ClN5O2.C19H25N5O2.C19H33N5O2/c1-6-9-13-25(14-10-7-2)15-11-12-16-26-17(8-3)22-19-18(26)20(27)24(5)21(28)23(19)4;1-6-24(7-2)12-13-25-16-18(22(4)20(27)23(5)19(16)26)21-17(25)15-10-8-14(3)9-11-15;1-5-24(6-2)11-12-25-15-17(22(3)19(27)23(4)18(15)26)21-16(25)13-7-9-14(20)10-8-13;1-5-23(6-2)12-13-24-15-17(21(3)19(26)22(4)18(15)25)20-16(24)14-10-8-7-9-11-14;1-6-8-11-23(12-9-7-2)13-10-14-24-15(3)20-17-16(24)18(25)22(5)19(26)21(17)4/h6-16H2,1-5H3;8-11H,6-7,12-13H2,1-5H3;7-10H,5-6,11-12H2,1-4H3;7-11H,5-6,12-13H2,1-4H3;6-14H2,1-5H3
InChIKeyBWTORPHMIFBFAU-UHFFFAOYSA-N
MW1869.86 g/mol
LogP10.00
Rot. Bonds40

About 8-(4-chlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[4-(dibutylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[3-(dibutylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-(4-methylphenyl)purine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione

8-(4-chlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[4-(dibutylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[3-(dibutylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-(4-methylphenyl)purine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione (PubChem CID 157486431) has the molecular formula C98H146ClN25O10 and a molecular weight of 1869.86 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[4-(dibutylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[3-(dibutylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-(4-methylphenyl)purine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione.

Molecular Properties

Compound Name8-(4-chlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[4-(dibutylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[3-(dibutylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-(4-methylphenyl)purine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione
PubChem CID157486431
Molecular FormulaC98H146ClN25O10
Molecular Weight1869.86 g/mol
Exact Mass1868.14
IUPAC Name8-(4-chlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[4-(dibutylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[3-(dibutylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-(4-methylphenyl)purine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione
SMILESCCCCN(CCCC)CCCCn1c(CC)nc2c1c(=O)n(C)c(=O)n2C.CCCCN(CCCC)CCCn1c(C)nc2c1c(=O)n(C)c(=O)n2C.CCN(CC)CCn1c(-c2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C.CCN(CC)CCn1c(-c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C.CCN(CC)CCn1c(-c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H37N5O2.C20H27N5O2.C19H24ClN5O2.C19H25N5O2.C19H33N5O2/c1-6-9-13-25(14-10-7-2)15-11-12-16-26-17(8-3)22-19-18(26)20(27)24(5)21(28)23(19)4;1-6-24(7-2)12-13-25-16-18(22(4)20(27)23(5)19(16)26)21-17(25)15-10-8-14(3)9-11-15;1-5-24(6-2)11-12-25-15-17(22(3)19(27)23(4)18(15)26)21-16(25)13-7-9-14(20)10-8-13;1-5-23(6-2)12-13-24-15-17(21(3)19(26)22(4)18(15)25)20-16(24)14-10-8-7-9-11-14;1-6-8-11-23(12-9-7-2)13-10-14-24-15(3)20-17-16(24)18(25)22(5)19(26)21(17)4/h6-16H2,1-5H3;8-11H,6-7,12-13H2,1-5H3;7-10H,5-6,11-12H2,1-4H3;7-11H,5-6,12-13H2,1-4H3;6-14H2,1-5H3
InChIKeyBWTORPHMIFBFAU-UHFFFAOYSA-N
XLogP10.00
TPSA325.30 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds40
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001869.86
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 8-(4-chlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[4-(dibutylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[3-(dibutylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-(4-methylphenyl)purine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione with MolForge

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Related Compounds

3,7-Dimethyl-1-octyl-8-[3,6,8-tris(3,7-dimethyl-1-octyl-2,6-dioxopurin-8-yl)pyren-1-yl]purine-2,6-dione
CID 156714240
7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;7-butyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;3,9-dimethyl-7-(2-methylbutyl)-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;3,9-dimethyl-1-(3-methylbutyl)-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;1,3,9-trimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 157440127
8-Amino-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;8-azido-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;8-bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;ethanol;methane
CID 157621285
3-benzyl-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3H-purine-2,6-dione
CID 157819078
7-Benzyl-3-(4-chlorophenyl)-1-ethylpurine-2,6-dione;9-benzyl-3-(4-chlorophenyl)-1-ethylpurine-2,6-dione;7-benzyl-1-ethyl-3-phenylpurine-2,6-dione;9-benzyl-1-ethyl-3-phenylpurine-2,6-dione;ethane;methane
CID 157962739
N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[4-[(2S)-4-benzoyl-2-methylpiperazin-1-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-(4-benzoylpiperazin-1-yl)-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[5-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-2-pyridinyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 158009444
4-[1-(4-chlorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]morpholine;methyl 1-(4-methylphenyl)-3-morpholin-4-yl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate;1-[1-(4-methylphenyl)-3-morpholin-4-yl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]ethanone;1-[1-(4-methylphenyl)-3-morpholin-4-yl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]propan-1-one;4-[1-(4-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]morpholine
CID 158053926
8-Bromo-1-[(4-chlorophenyl)methyl]-7-methyl-3-propylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-(dimethylamino)-7-methyl-3-propylpurine-2,6-dione
CID 158325331
7-[4-(1,3-Dimethyl-2,6-dioxopurin-7-yl)butyl]-1,3-dimethylpurine-2,6-dione;7-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[8-(2-pyridin-3-ylpyrrolidin-1-yl)octyl]purine-2,6-dione
CID 158387533
3-(3-Bromopropyl)-1-[(4-chlorophenyl)methyl]-8-ethyl-7-methylpurine-2,6-dione;1-[(4-chlorophenyl)methyl]-8-ethyl-7-methyl-3-(3-pyrrolidin-1-ylpropyl)purine-2,6-dione
CID 158581947
7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;7-butyl-3,4,9-trimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;3,9-dimethyl-1-(3-methylbutyl)-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;3,9-dimethyl-7-(2-methylpropyl)-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione;1,3,9-trimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 159299357
8-Bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxypropyl)-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-8-(3-hydroxyprop-1-ynyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-(3-ethoxypropyl)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;dichloropalladium;methane;prop-2-yn-1-ol;bis(triphenylphosphane)
CID 159481497

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[4-(dibutylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[3-(dibutylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-(4-methylphenyl)purine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione?
The IUPAC name of 8-(4-chlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[4-(dibutylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[3-(dibutylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-(4-methylphenyl)purine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione (CID 157486431) is 8-(4-chlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[4-(dibutylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[3-(dibutylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-(4-methylphenyl)purine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione.
What is the SMILES notation for 8-(4-chlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[4-(dibutylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[3-(dibutylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-(4-methylphenyl)purine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione?
The canonical SMILES for 8-(4-chlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[4-(dibutylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[3-(dibutylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-(4-methylphenyl)purine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione is CCCCN(CCCC)CCCCn1c(CC)nc2c1c(=O)n(C)c(=O)n2C.CCCCN(CCCC)CCCn1c(C)nc2c1c(=O)n(C)c(=O)n2C.CCN(CC)CCn1c(-c2ccc(C)cc2)nc2c1c(=O)n(C)c(=O)n2C.CCN(CC)CCn1c(-c2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C.CCN(CC)CCn1c(-c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(4-chlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[4-(dibutylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[3-(dibutylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-(4-methylphenyl)purine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione?
The InChIKey is BWTORPHMIFBFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.C20H27N5O2.C19H24ClN5O2.C19H25N5O2.C19H33N5O2/c1-6-9-13-25(14-10-7-2)15-11-12-16-26-17(8-3)22-19-18(26)20(27)24(5)21(28)23(19)4;1-6-24(7-2)12-13-25-16-18(22(4)20(27)23(5)19(16)26)21-17(25)15-10-8-14(3)9-11-15;1-5-24(6-2)11-12-25-15-17(22(3)19(27)23(4)18(15)26)21-16(25)13-7-9-14(20)10-8-13;1-5-23(6-2)12-13-24-15-17(21(3)19(26)22(4)18(15)25)20-16(24)14-10-8-7-9-11-14;1-6-8-11-23(12-9-7-2)13-10-14-24-15(3)20-17-16(24)18(25)22(5)19(26)21(17)4/h6-16H2,1-5H3;8-11H,6-7,12-13H2,1-5H3;7-10H,5-6,11-12H2,1-4H3;7-11H,5-6,12-13H2,1-4H3;6-14H2,1-5H3.
What are the key properties of 8-(4-chlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[4-(dibutylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[3-(dibutylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-(4-methylphenyl)purine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione?
8-(4-chlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[4-(dibutylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[3-(dibutylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-(4-methylphenyl)purine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione has a molecular weight of 1869.86 g/mol, XLogP of 10.00, 40 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[4-(dibutylamino)butyl]-8-ethyl-1,3-dimethylpurine-2,6-dione;7-[3-(dibutylamino)propyl]-1,3,8-trimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-(4-methylphenyl)purine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-phenylpurine-2,6-dione is sourced from PubChem (CID 157486431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).