1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride

C21H24Cl2N6O2 — CID 3066594

IUPAC1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride
SMILESCl.Cl.Cn1c(=O)c2c(ncn2CCNC(c2ccccc2)c2cccnc2)n(C)c1=O
InChIInChI=1S/C21H22N6O2.2ClH/c1-25-19-18(20(28)26(2)21(25)29)27(14-24-19)12-11-23-17(15-7-4-3-5-8-15)16-9-6-10-22-13-16;;/h3-10,13-14,17,23H,11-12H2,1-2H3;2*1H
InChIKeyHBJVDWBCFDXMKC-UHFFFAOYSA-N
MW463.37 g/mol
LogP2.05
Rot. Bonds6

About 1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride

1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride (PubChem CID 3066594) has the molecular formula C21H24Cl2N6O2 and a molecular weight of 463.37 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride
PubChem CID3066594
Molecular FormulaC21H24Cl2N6O2
Molecular Weight463.37 g/mol
Exact Mass462.13
IUPAC Name1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride
SMILESCl.Cl.Cn1c(=O)c2c(ncn2CCNC(c2ccccc2)c2cccnc2)n(C)c1=O
InChIInChI=1S/C21H22N6O2.2ClH/c1-25-19-18(20(28)26(2)21(25)29)27(14-24-19)12-11-23-17(15-7-4-3-5-8-15)16-9-6-10-22-13-16;;/h3-10,13-14,17,23H,11-12H2,1-2H3;2*1H
InChIKeyHBJVDWBCFDXMKC-UHFFFAOYSA-N
XLogP2.05
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride 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

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
1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 71060346
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
7-[2-[(1-hydroxy-1-phenylpropan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;(E)-4-[(1-hydroxy-1-phenylpropan-2-yl)amino]-4-oxobut-2-enoic acid
CID 110183027
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-(2-hydroxy-2-phenylethyl)azanium chloride
CID 110174112
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390284
1,3-dimethyl-7-[2-(1-phenylpropan-2-ylamino)ethyl]purine-2,6-dione;hydron;(3R)-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;chloride
CID 174845450
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
CID 10434822
1,3-dimethyl-7-[2-(2-phenoxyethoxy)ethyl]purine-2,6-dione
CID 47045324
7-[2-(3-chloro-2-methylanilino)ethyl]-1,3-dimethylpurine-2,6-dione
CID 17395771
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
CID 122635857

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride?
The IUPAC name of 1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride (CID 3066594) is 1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride.
What is the SMILES notation for 1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride?
The canonical SMILES for 1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride is Cl.Cl.Cn1c(=O)c2c(ncn2CCNC(c2ccccc2)c2cccnc2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride?
The InChIKey is HBJVDWBCFDXMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2.2ClH/c1-25-19-18(20(28)26(2)21(25)29)27(14-24-19)12-11-23-17(15-7-4-3-5-8-15)16-9-6-10-22-13-16;;/h3-10,13-14,17,23H,11-12H2,1-2H3;2*1H.
What are the key properties of 1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride?
1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride has a molecular weight of 463.37 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione;dihydrochloride is sourced from PubChem (CID 3066594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).