4,7-dimethyl-6-[2-[4-[3-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]piperazin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione

C40H45N11O5 — CID 47077403

IUPAC4,7-dimethyl-6-[2-[4-[3-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]piperazin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)Cn1c(N2CCN(CCn3c(C)cn4c5c(=O)n(Cc6ccc(C)cc6)c(=O)n(C)c5nc34)CC2)nc2c1c(=O)n(Cc1ccc(C)cc1)c(=O)n2C
InChIInChI=1S/C40H45N11O5/c1-25-7-11-29(12-8-25)23-50-35(53)31-34(44(6)40(50)56)42-38-47(27(3)21-48(31)38)20-17-45-15-18-46(19-16-45)37-41-33-32(49(37)22-28(4)52)36(54)51(39(55)43(33)5)24-30-13-9-26(2)10-14-30/h7-14,21H,15-20,22-24H2,1-6H3
InChIKeyNNKZKUOVSKNILO-UHFFFAOYSA-N
MW759.87 g/mol
LogP1.79
Rot. Bonds10

About 4,7-dimethyl-6-[2-[4-[3-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]piperazin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione

4,7-dimethyl-6-[2-[4-[3-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]piperazin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 47077403) has the molecular formula C40H45N11O5 and a molecular weight of 759.87 g/mol. Its IUPAC name is 4,7-dimethyl-6-[2-[4-[3-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]piperazin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-6-[2-[4-[3-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]piperazin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID47077403
Molecular FormulaC40H45N11O5
Molecular Weight759.87 g/mol
Exact Mass759.36
IUPAC Name4,7-dimethyl-6-[2-[4-[3-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]piperazin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)Cn1c(N2CCN(CCn3c(C)cn4c5c(=O)n(Cc6ccc(C)cc6)c(=O)n(C)c5nc34)CC2)nc2c1c(=O)n(Cc1ccc(C)cc1)c(=O)n2C
InChIInChI=1S/C40H45N11O5/c1-25-7-11-29(12-8-25)23-50-35(53)31-34(44(6)40(50)56)42-38-47(27(3)21-48(31)38)20-17-45-15-18-46(19-16-45)37-41-33-32(49(37)22-28(4)52)36(54)51(39(55)43(33)5)24-30-13-9-26(2)10-14-30/h7-14,21H,15-20,22-24H2,1-6H3
InChIKeyNNKZKUOVSKNILO-UHFFFAOYSA-N
XLogP1.79
TPSA151.60 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.87
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 4,7-dimethyl-6-[2-[4-[3-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]piperazin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

6-ethyl-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16810087
ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16623622
6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-piperidin-1-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16615712
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 1124814
methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 45494670
2-[(2,6-dichlorophenyl)methyl]-4,7-dimethyl-6-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16811884
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-morpholin-4-ylpurine-2,6-dione
CID 16805193
2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610251
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 17072253
6-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610489
1,3-dimethyl-8-[4-(4-methylbenzoyl)piperazin-1-yl]-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 17072053
6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615246

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-6-[2-[4-[3-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]piperazin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7-dimethyl-6-[2-[4-[3-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]piperazin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione (CID 47077403) is 4,7-dimethyl-6-[2-[4-[3-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]piperazin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-6-[2-[4-[3-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]piperazin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7-dimethyl-6-[2-[4-[3-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]piperazin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione is CC(=O)Cn1c(N2CCN(CCn3c(C)cn4c5c(=O)n(Cc6ccc(C)cc6)c(=O)n(C)c5nc34)CC2)nc2c1c(=O)n(Cc1ccc(C)cc1)c(=O)n2C.
What is the InChIKey of 4,7-dimethyl-6-[2-[4-[3-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]piperazin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is NNKZKUOVSKNILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N11O5/c1-25-7-11-29(12-8-25)23-50-35(53)31-34(44(6)40(50)56)42-38-47(27(3)21-48(31)38)20-17-45-15-18-46(19-16-45)37-41-33-32(49(37)22-28(4)52)36(54)51(39(55)43(33)5)24-30-13-9-26(2)10-14-30/h7-14,21H,15-20,22-24H2,1-6H3.
What are the key properties of 4,7-dimethyl-6-[2-[4-[3-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]piperazin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
4,7-dimethyl-6-[2-[4-[3-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]piperazin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 759.87 g/mol, XLogP of 1.79, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-6-[2-[4-[3-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-7-(2-oxopropyl)purin-8-yl]piperazin-1-yl]ethyl]-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 47077403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).