7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

C37H41Cl2F3N12O5 — CID 158965370

IUPAC7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(OC(F)(F)F)cc2)n(C)c1=O
InChIInChI=1S/C19H21F3N6O3.C18H20Cl2N6O2/c1-25-15-14(16(29)26(2)18(25)30)28(17(24-15)27-9-7-23-8-10-27)11-12-3-5-13(6-4-12)31-19(20,21)22;1-23-15-14(16(27)24(2)18(23)28)26(10-11-3-4-12(19)13(20)9-11)17(22-15)25-7-5-21-6-8-25/h3-6,23H,7-11H2,1-2H3;3-4,9,21H,5-8,10H2,1-2H3
InChIKeyJNDCFHOMKKQVQU-UHFFFAOYSA-N
MW861.71 g/mol
LogP1.99
Rot. Bonds7

About 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 158965370) has the molecular formula C37H41Cl2F3N12O5 and a molecular weight of 861.71 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
PubChem CID158965370
Molecular FormulaC37H41Cl2F3N12O5
Molecular Weight861.71 g/mol
Exact Mass860.27
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(OC(F)(F)F)cc2)n(C)c1=O
InChIInChI=1S/C19H21F3N6O3.C18H20Cl2N6O2/c1-25-15-14(16(29)26(2)18(25)30)28(17(24-15)27-9-7-23-8-10-27)11-12-3-5-13(6-4-12)31-19(20,21)22;1-23-15-14(16(27)24(2)18(23)28)26(10-11-3-4-12(19)13(20)9-11)17(22-15)25-7-5-21-6-8-25/h3-6,23H,7-11H2,1-2H3;3-4,9,21H,5-8,10H2,1-2H3
InChIKeyJNDCFHOMKKQVQU-UHFFFAOYSA-N
XLogP1.99
TPSA163.41 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.71
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione with MolForge

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[4-[2-(1,3-dibutyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]acetamide
CID 145980918
N-[(3-chlorophenyl)methyl]-2-[4-[2-(1,3-dibutyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-9-yl)ethyl]phenoxy]acetamide
CID 145994002
1-[(4-Chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
7-(2-chlorobenzyl)-8-[(4-methoxybenzyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3718073
7-[(3,4-Dichlorophenyl)methyl]-3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 83284905
1-[(4-Chlorophenyl)methyl]-3-[[4-(difluoromethoxy)phenyl]methyl]-8-ethyl-7-methylpurine-2,6-dione
CID 25060304
8-(3-Aminopiperidin-1-yl)-3-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]purine-2,6-dione;8-(3-aminopiperidin-1-yl)-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 69861812
2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethyl)phenoxy]purin-1-yl]-N-methylacetamide
CID 85473049
7-[(3,4-Dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90403909
7-[(4-Chlorophenyl)methyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90443863
7-[(4-Chlorophenyl)methyl]-8-[4-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione
CID 121354548
7-[(4-Chlorophenyl)methyl]-3,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purin-3-ium-2,6-dione
CID 123571920

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 158965370) is 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(OC(F)(F)F)cc2)n(C)c1=O.
What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The InChIKey is JNDCFHOMKKQVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O3.C18H20Cl2N6O2/c1-25-15-14(16(29)26(2)18(25)30)28(17(24-15)27-9-7-23-8-10-27)11-12-3-5-13(6-4-12)31-19(20,21)22;1-23-15-14(16(27)24(2)18(23)28)26(10-11-3-4-12(19)13(20)9-11)17(22-15)25-7-5-21-6-8-25/h3-6,23H,7-11H2,1-2H3;3-4,9,21H,5-8,10H2,1-2H3.
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 861.71 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 158965370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).