8-[(3,4-diethoxyphenyl)methyl]-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

C92H132N20O17 — CID 161494696

IUPAC8-[(3,4-diethoxyphenyl)methyl]-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCN(CC)CCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C.CCN(CC)CCn1c(Cc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C.CCOc1ccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN(CC)CC)cc1OC.CCOc1ccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN(CC)CC)cc1OCC
InChIInChI=1S/C24H35N5O4.C23H33N5O5.C23H33N5O4.C22H31N5O4/c1-7-28(8-2)13-14-29-20(25-22-21(29)23(30)27(6)24(31)26(22)5)16-17-11-12-18(32-9-3)19(15-17)33-10-4;1-8-27(9-2)10-11-28-18(24-21-19(28)22(29)26(4)23(30)25(21)3)14-15-12-16(31-5)20(33-7)17(13-15)32-6;1-7-27(8-2)12-13-28-19(15-16-10-11-17(32-9-3)18(14-16)31-6)24-21-20(28)22(29)26(5)23(30)25(21)4;1-7-26(8-2)11-12-27-18(14-15-9-10-16(30-5)17(13-15)31-6)23-20-19(27)21(28)25(4)22(29)24(20)3/h11-12,15H,7-10,13-14,16H2,1-6H3;12-13H,8-11,14H2,1-7H3;10-11,14H,7-9,12-13,15H2,1-6H3;9-10,13H,7-8,11-12,14H2,1-6H3
InChIKeyWGAVFKAXFXORLU-UHFFFAOYSA-N
MW1790.19 g/mol
LogP6.71
Rot. Bonds40

About 8-[(3,4-diethoxyphenyl)methyl]-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[(3,4-diethoxyphenyl)methyl]-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 161494696) has the molecular formula C92H132N20O17 and a molecular weight of 1790.19 g/mol. Its IUPAC name is 8-[(3,4-diethoxyphenyl)methyl]-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(3,4-diethoxyphenyl)methyl]-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID161494696
Molecular FormulaC92H132N20O17
Molecular Weight1790.19 g/mol
Exact Mass1789.01
IUPAC Name8-[(3,4-diethoxyphenyl)methyl]-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCCN(CC)CCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C.CCN(CC)CCn1c(Cc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C.CCOc1ccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN(CC)CC)cc1OC.CCOc1ccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN(CC)CC)cc1OCC
InChIInChI=1S/C24H35N5O4.C23H33N5O5.C23H33N5O4.C22H31N5O4/c1-7-28(8-2)13-14-29-20(25-22-21(29)23(30)27(6)24(31)26(22)5)16-17-11-12-18(32-9-3)19(15-17)33-10-4;1-8-27(9-2)10-11-28-18(24-21-19(28)22(29)26(4)23(30)25(21)3)14-15-12-16(31-5)20(33-7)17(13-15)32-6;1-7-27(8-2)12-13-28-19(15-16-10-11-17(32-9-3)18(14-16)31-6)24-21-20(28)22(29)26(5)23(30)25(21)4;1-7-26(8-2)11-12-27-18(14-15-9-10-16(30-5)17(13-15)31-6)23-20-19(27)21(28)25(4)22(29)24(20)3/h11-12,15H,7-10,13-14,16H2,1-6H3;12-13H,8-11,14H2,1-7H3;10-11,14H,7-9,12-13,15H2,1-6H3;9-10,13H,7-8,11-12,14H2,1-6H3
InChIKeyWGAVFKAXFXORLU-UHFFFAOYSA-N
XLogP6.71
TPSA343.31 Ų
H-Bond Donors
H-Bond Acceptors37
Rotatable Bonds40
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001790.19
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1037

Analyze 8-[(3,4-diethoxyphenyl)methyl]-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 72698225
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxy-4-(phenylmethoxy)phenyl)ethenyl)-1,3-dipropyl-7-methyl-, (E)-
CID 6448783
tetrakis(4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol);tetrakis(1,3,7-trimethylpurine-2,6-dione)
CID 139197632
8-[2-(3,5-Dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methyl-1,3-dipropylpurine-2,6-dione
CID 3073663
bis(3,7-dimethyl-1-[11-[methyl-[(3,4,5-trimethoxyphenyl)methyl]amino]undecyl]purine-2,6-dione);1-[11-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]undecyl]-3,7-dimethylpurine-2,6-dione
CID 53778593
7-[3-[Benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 54096092
3,7-Dimethyl-1-(11-oxo-14-piperidin-1-yltetradecyl)purine-2,6-dione;(3,4,5-trimethoxyphenyl)methyl 11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanoate
CID 54135898
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(1-hydroxypropan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[3-(3,4,5-trimethoxyphenyl)propyl]undecanamide;3,7-dimethyl-1-[11-[2-(methylperoxymethyl)pyrrolidin-1-yl]-11-oxoundecyl]purine-2,6-dione
CID 54386143
N-[2-(diethylamino)ethyl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide;10-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]decanamide;N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecyl]-3,4,5-trimethoxybenzamide
CID 54484532
7-[3-[Benzyl-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]amino]butyl]-1,3-dimethylpurine-2,6-dione
CID 54507139
7-[2-(Diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione
CID 58493566
8-[[3,4-Bis(phenylmethoxy)phenyl]methyl]-1,3,7-trimethylpurine-2,6-dione
CID 70429665

Frequently Asked Questions

What is the IUPAC name of 8-[(3,4-diethoxyphenyl)methyl]-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(3,4-diethoxyphenyl)methyl]-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 161494696) is 8-[(3,4-diethoxyphenyl)methyl]-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(3,4-diethoxyphenyl)methyl]-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(3,4-diethoxyphenyl)methyl]-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is CCN(CC)CCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C.CCN(CC)CCn1c(Cc2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C.CCOc1ccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN(CC)CC)cc1OC.CCOc1ccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN(CC)CC)cc1OCC.
What is the InChIKey of 8-[(3,4-diethoxyphenyl)methyl]-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is WGAVFKAXFXORLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O4.C23H33N5O5.C23H33N5O4.C22H31N5O4/c1-7-28(8-2)13-14-29-20(25-22-21(29)23(30)27(6)24(31)26(22)5)16-17-11-12-18(32-9-3)19(15-17)33-10-4;1-8-27(9-2)10-11-28-18(24-21-19(28)22(29)26(4)23(30)25(21)3)14-15-12-16(31-5)20(33-7)17(13-15)32-6;1-7-27(8-2)12-13-28-19(15-16-10-11-17(32-9-3)18(14-16)31-6)24-21-20(28)22(29)26(5)23(30)25(21)4;1-7-26(8-2)11-12-27-18(14-15-9-10-16(30-5)17(13-15)31-6)23-20-19(27)21(28)25(4)22(29)24(20)3/h11-12,15H,7-10,13-14,16H2,1-6H3;12-13H,8-11,14H2,1-7H3;10-11,14H,7-9,12-13,15H2,1-6H3;9-10,13H,7-8,11-12,14H2,1-6H3.
What are the key properties of 8-[(3,4-diethoxyphenyl)methyl]-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[(3,4-diethoxyphenyl)methyl]-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 1790.19 g/mol, XLogP of 6.71, 40 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,4-diethoxyphenyl)methyl]-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(3,4-dimethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 161494696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).