3,7-dibenzyl-8-(1,4-diazepan-1-yl)-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-yl-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-ylpurine-2,6-dione

C76H86N18O6 — CID 161263910

IUPAC3,7-dibenzyl-8-(1,4-diazepan-1-yl)-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-yl-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(N3CCCNCC3)n2Cc2ccccc2)n(Cc2ccccc2)c1=O.CCCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2)n(Cc2ccccc2)c1=O.O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(N3CCNCC3)n(Cc3ccccc3)c12
InChIInChI=1S/C27H32N6O2.C26H30N6O2.C23H24N6O2/c1-2-16-31-25(34)23-24(33(27(31)35)20-22-12-7-4-8-13-22)29-26(30-17-9-14-28-15-18-30)32(23)19-21-10-5-3-6-11-21;1-2-15-30-24(33)22-23(32(26(30)34)19-21-11-7-4-8-12-21)28-25(29-16-13-27-14-17-29)31(22)18-20-9-5-3-6-10-20;30-21-19-20(29(23(31)26-21)16-18-9-5-2-6-10-18)25-22(27-13-11-24-12-14-27)28(19)15-17-7-3-1-4-8-17/h3-8,10-13,28H,2,9,14-20H2,1H3;3-12,27H,2,13-19H2,1H3;1-10,24H,11-16H2,(H,26,30,31)
InChIKeyVCXMRSACCXCYFF-UHFFFAOYSA-N
MW1347.64 g/mol
LogP6.33
Rot. Bonds19

About 3,7-dibenzyl-8-(1,4-diazepan-1-yl)-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-yl-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-ylpurine-2,6-dione

3,7-dibenzyl-8-(1,4-diazepan-1-yl)-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-yl-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 161263910) has the molecular formula C76H86N18O6 and a molecular weight of 1347.64 g/mol. Its IUPAC name is 3,7-dibenzyl-8-(1,4-diazepan-1-yl)-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-yl-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name3,7-dibenzyl-8-(1,4-diazepan-1-yl)-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-yl-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-ylpurine-2,6-dione
PubChem CID161263910
Molecular FormulaC76H86N18O6
Molecular Weight1347.64 g/mol
Exact Mass1346.70
IUPAC Name3,7-dibenzyl-8-(1,4-diazepan-1-yl)-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-yl-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(N3CCCNCC3)n2Cc2ccccc2)n(Cc2ccccc2)c1=O.CCCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2)n(Cc2ccccc2)c1=O.O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(N3CCNCC3)n(Cc3ccccc3)c12
InChIInChI=1S/C27H32N6O2.C26H30N6O2.C23H24N6O2/c1-2-16-31-25(34)23-24(33(27(31)35)20-22-12-7-4-8-13-22)29-26(30-17-9-14-28-15-18-30)32(23)19-21-10-5-3-6-11-21;1-2-15-30-24(33)22-23(32(26(30)34)19-21-11-7-4-8-12-21)28-25(29-16-13-27-14-17-29)31(22)18-20-9-5-3-6-10-20;30-21-19-20(29(23(31)26-21)16-18-9-5-2-6-10-18)25-22(27-13-11-24-12-14-27)28(19)15-17-7-3-1-4-8-17/h3-8,10-13,28H,2,9,14-20H2,1H3;3-12,27H,2,13-19H2,1H3;1-10,24H,11-16H2,(H,26,30,31)
InChIKeyVCXMRSACCXCYFF-UHFFFAOYSA-N
XLogP6.33
TPSA242.13 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.64
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze 3,7-dibenzyl-8-(1,4-diazepan-1-yl)-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-yl-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-ylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[3-(4-Benzhydrylpiperazin-1-yl)propylamino]-1,3,7-trimethylpurine-2,6-dione
CID 76333484
8-(4-benzhydrylpiperazin-1-yl)-3-methyl-7-(3-methylbenzyl)-1H-purine-2,6(3H,7H)-dione
CID 1398554
8-[4-[(4-Tert-butylphenyl)methyl]piperazin-1-yl]-3-[3-[3-[[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2,6-dioxo-3-propan-2-ylpurin-7-yl]methyl]-2-fluorophenyl]propyl]-7-[[3-[2-[8-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]ethyl]-2-fluorophenyl]methyl]purine-2,6-dione
CID 155432476
8-[4-[2-(4-Tert-butylphenyl)acetyl]piperazin-1-yl]-7-[[4-[[8-[4-[2-(4-tert-butylphenyl)ethyl]piperazin-1-yl]-7-[(2-fluorophenyl)methyl]-2,6-dioxopurin-3-yl]methyl]-2-fluorophenyl]methyl]-3-methylpurine-2,6-dione
CID 155432514
2-Amino-7-but-2-ynyl-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-2-(dimethylamino)-1-methyl-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-(methylamino)-8-piperazin-1-ylpurin-6-one;7-but-2-ynyl-1-methyl-2-phenyl-8-piperazin-1-ylpurin-6-one;tetrakis(2,2,2-trifluoroacetic acid)
CID 157700896
3-Benzyl-8-piperazin-1-yl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;3,7-dibenzyl-1-(2-hydroxyethyl)-8-piperazin-1-ylpurine-2,6-dione
CID 157959255
1,3-Dimethyl-7-[(4-phenylphenyl)methyl]-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 159844830
1,3-Dimethyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione;1,3-dimethyl-8-piperazin-1-yl-7-[[2-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 161518118
1,7-Dibenzyl-3-methyl-8-piperazin-1-ylpurine-2,6-dione
CID 1286910
7-benzyl-8-(4-benzylpiperazin-1-yl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 983259
1,7-dibenzyl-8-(benzylamino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 1149244
1,1'-[1,4-phenylenebis(methylene)]bis(7-benzyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione)
CID 4528383

Frequently Asked Questions

What is the IUPAC name of 3,7-dibenzyl-8-(1,4-diazepan-1-yl)-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-yl-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 3,7-dibenzyl-8-(1,4-diazepan-1-yl)-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-yl-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-ylpurine-2,6-dione (CID 161263910) is 3,7-dibenzyl-8-(1,4-diazepan-1-yl)-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-yl-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 3,7-dibenzyl-8-(1,4-diazepan-1-yl)-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-yl-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 3,7-dibenzyl-8-(1,4-diazepan-1-yl)-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-yl-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-ylpurine-2,6-dione is CCCn1c(=O)c2c(nc(N3CCCNCC3)n2Cc2ccccc2)n(Cc2ccccc2)c1=O.CCCn1c(=O)c2c(nc(N3CCNCC3)n2Cc2ccccc2)n(Cc2ccccc2)c1=O.O=c1[nH]c(=O)n(Cc2ccccc2)c2nc(N3CCNCC3)n(Cc3ccccc3)c12.
What is the InChIKey of 3,7-dibenzyl-8-(1,4-diazepan-1-yl)-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-yl-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is VCXMRSACCXCYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2.C26H30N6O2.C23H24N6O2/c1-2-16-31-25(34)23-24(33(27(31)35)20-22-12-7-4-8-13-22)29-26(30-17-9-14-28-15-18-30)32(23)19-21-10-5-3-6-11-21;1-2-15-30-24(33)22-23(32(26(30)34)19-21-11-7-4-8-12-21)28-25(29-16-13-27-14-17-29)31(22)18-20-9-5-3-6-10-20;30-21-19-20(29(23(31)26-21)16-18-9-5-2-6-10-18)25-22(27-13-11-24-12-14-27)28(19)15-17-7-3-1-4-8-17/h3-8,10-13,28H,2,9,14-20H2,1H3;3-12,27H,2,13-19H2,1H3;1-10,24H,11-16H2,(H,26,30,31).
What are the key properties of 3,7-dibenzyl-8-(1,4-diazepan-1-yl)-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-yl-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-ylpurine-2,6-dione?
3,7-dibenzyl-8-(1,4-diazepan-1-yl)-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-yl-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 1347.64 g/mol, XLogP of 6.33, 19 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibenzyl-8-(1,4-diazepan-1-yl)-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-yl-1-propylpurine-2,6-dione;3,7-dibenzyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 161263910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).