1,3-dimethyl-7-[3-[methyl-[1-(pyridin-3-ylmethoxy)ethyl]amino]-2-(pyridin-3-ylmethoxy)propyl]purine-2,6-dione

C25H31N7O4 — CID 21127621

IUPAC1,3-dimethyl-7-[3-[methyl-[1-(pyridin-3-ylmethoxy)ethyl]amino]-2-(pyridin-3-ylmethoxy)propyl]purine-2,6-dione
SMILESCC(OCc1cccnc1)N(C)CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OCc1cccnc1
InChIInChI=1S/C25H31N7O4/c1-18(35-15-19-7-5-9-26-11-19)29(2)13-21(36-16-20-8-6-10-27-12-20)14-32-17-28-23-22(32)24(33)31(4)25(34)30(23)3/h5-12,17-18,21H,13-16H2,1-4H3
InChIKeyTURBNNYCPQWUFN-UHFFFAOYSA-N
MW493.57 g/mol
LogP1.30
Rot. Bonds11

About 1,3-dimethyl-7-[3-[methyl-[1-(pyridin-3-ylmethoxy)ethyl]amino]-2-(pyridin-3-ylmethoxy)propyl]purine-2,6-dione

1,3-dimethyl-7-[3-[methyl-[1-(pyridin-3-ylmethoxy)ethyl]amino]-2-(pyridin-3-ylmethoxy)propyl]purine-2,6-dione (PubChem CID 21127621) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is 1,3-dimethyl-7-[3-[methyl-[1-(pyridin-3-ylmethoxy)ethyl]amino]-2-(pyridin-3-ylmethoxy)propyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[3-[methyl-[1-(pyridin-3-ylmethoxy)ethyl]amino]-2-(pyridin-3-ylmethoxy)propyl]purine-2,6-dione
PubChem CID21127621
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name1,3-dimethyl-7-[3-[methyl-[1-(pyridin-3-ylmethoxy)ethyl]amino]-2-(pyridin-3-ylmethoxy)propyl]purine-2,6-dione
SMILESCC(OCc1cccnc1)N(C)CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OCc1cccnc1
InChIInChI=1S/C25H31N7O4/c1-18(35-15-19-7-5-9-26-11-19)29(2)13-21(36-16-20-8-6-10-27-12-20)14-32-17-28-23-22(32)24(33)31(4)25(34)30(23)3/h5-12,17-18,21H,13-16H2,1-4H3
InChIKeyTURBNNYCPQWUFN-UHFFFAOYSA-N
XLogP1.30
TPSA109.30 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1,3-dimethyl-7-[3-[methyl-[1-(pyridin-3-ylmethoxy)ethyl]amino]-2-(pyridin-3-ylmethoxy)propyl]purine-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

N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide
CID 3053086
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 21490670
7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid)
CID 57350432
1,3-dimethyl-7-[2-(pyridin-3-ylmethylamino)ethyl]purine-2,6-dione;3,3-diphenyl-N-(1-phenylpropan-2-yl)propan-1-amine
CID 69404046
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
1,3-dimethyl-7-[(3-propan-2-yloxyphenyl)methyl]purine-2,6-dione
CID 47045323
1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride
CID 110176328
1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride
CID 3066594
7-[3-[ethyl(1-phenylpropan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175976
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide
CID 110175939

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[3-[methyl-[1-(pyridin-3-ylmethoxy)ethyl]amino]-2-(pyridin-3-ylmethoxy)propyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[3-[methyl-[1-(pyridin-3-ylmethoxy)ethyl]amino]-2-(pyridin-3-ylmethoxy)propyl]purine-2,6-dione (CID 21127621) is 1,3-dimethyl-7-[3-[methyl-[1-(pyridin-3-ylmethoxy)ethyl]amino]-2-(pyridin-3-ylmethoxy)propyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[3-[methyl-[1-(pyridin-3-ylmethoxy)ethyl]amino]-2-(pyridin-3-ylmethoxy)propyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[3-[methyl-[1-(pyridin-3-ylmethoxy)ethyl]amino]-2-(pyridin-3-ylmethoxy)propyl]purine-2,6-dione is CC(OCc1cccnc1)N(C)CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)OCc1cccnc1.
What is the InChIKey of 1,3-dimethyl-7-[3-[methyl-[1-(pyridin-3-ylmethoxy)ethyl]amino]-2-(pyridin-3-ylmethoxy)propyl]purine-2,6-dione?
The InChIKey is TURBNNYCPQWUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-18(35-15-19-7-5-9-26-11-19)29(2)13-21(36-16-20-8-6-10-27-12-20)14-32-17-28-23-22(32)24(33)31(4)25(34)30(23)3/h5-12,17-18,21H,13-16H2,1-4H3.
What are the key properties of 1,3-dimethyl-7-[3-[methyl-[1-(pyridin-3-ylmethoxy)ethyl]amino]-2-(pyridin-3-ylmethoxy)propyl]purine-2,6-dione?
1,3-dimethyl-7-[3-[methyl-[1-(pyridin-3-ylmethoxy)ethyl]amino]-2-(pyridin-3-ylmethoxy)propyl]purine-2,6-dione has a molecular weight of 493.57 g/mol, XLogP of 1.30, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[3-[methyl-[1-(pyridin-3-ylmethoxy)ethyl]amino]-2-(pyridin-3-ylmethoxy)propyl]purine-2,6-dione is sourced from PubChem (CID 21127621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).