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

C37H41Cl2F3N12O4 — CID 157411521

IUPAC7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(C(F)(F)F)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C19H21F3N6O2.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)19(20,21)22;1-23-15-14(16(27)24(2)18(23)28)26(10-11-3-4-12(19)9-13(11)20)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
InChIKeyBOINVPQRNUQGJO-UHFFFAOYSA-N
MW845.71 g/mol
LogP2.11
Rot. Bonds6

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

7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (PubChem CID 157411521) has the molecular formula C37H41Cl2F3N12O4 and a molecular weight of 845.71 g/mol. Its IUPAC name is 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
PubChem CID157411521
Molecular FormulaC37H41Cl2F3N12O4
Molecular Weight845.71 g/mol
Exact Mass844.27
IUPAC Name7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(C(F)(F)F)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIInChI=1S/C19H21F3N6O2.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)19(20,21)22;1-23-15-14(16(27)24(2)18(23)28)26(10-11-3-4-12(19)9-13(11)20)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
InChIKeyBOINVPQRNUQGJO-UHFFFAOYSA-N
XLogP2.11
TPSA154.18 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.71
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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

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Related Compounds

7-(2-Chlorobenzyl)-1,3-Dimethyl-8-Piperazin-1-Yl-3,7-Dihydro-1h-Purine-2,6-Dione
CID 979136
1-(2,4-dichlorobenzyl)-3,7-dimethyl-8-((3-morpholinopropyl)amino)-1H-purine-2,6(3H,7H)-dione
CID 663182
7-(2-Chloro-benzyl)-3-methyl-8-piperazin-1-yl-3,7-dihydro-purine-2,6-dione
CID 982406
7-(4-chlorobenzyl)-1,3-dimethyl-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purine-2,6-dione
CID 3760490
8-({[3-(aminomethyl)cyclohexyl]methyl}amino)-7-(2,4-dichlorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3792760
9-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dipropyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 72696521
9-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 155556524
9-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,3-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 155558447
8-[(2-Chlorophenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 1401812
7-[(2-Chlorophenyl)methyl]-8-[(2-chlorophenyl)methylamino]-3-methylpurine-2,6-dione
CID 1401887
7-(2-Chlorobenzyl)-8-(cyclohexylamino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 1081557
8-(benzylamino)-7-(2-chlorobenzyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 980521

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (CID 157411521) is 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(C(F)(F)F)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O.
What is the InChIKey of 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The InChIKey is BOINVPQRNUQGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6O2.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)19(20,21)22;1-23-15-14(16(27)24(2)18(23)28)26(10-11-3-4-12(19)9-13(11)20)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-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione has a molecular weight of 845.71 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 157411521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).