7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione

C21H27ClN6O3 — CID 663234

IUPAC7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIInChI=1S/C21H27ClN6O3/c1-25-18-17(19(29)26(2)21(25)30)28(14-15-5-3-6-16(22)13-15)20(24-18)23-7-4-8-27-9-11-31-12-10-27/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,23,24)
InChIKeyFVQABJLUFQZCMU-UHFFFAOYSA-N
MW446.94 g/mol
LogP1.27
Rot. Bonds7

About 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione

7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione (PubChem CID 663234) has the molecular formula C21H27ClN6O3 and a molecular weight of 446.94 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
PubChem CID663234
Molecular FormulaC21H27ClN6O3
Molecular Weight446.94 g/mol
Exact Mass446.18
IUPAC Name7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIInChI=1S/C21H27ClN6O3/c1-25-18-17(19(29)26(2)21(25)30)28(14-15-5-3-6-16(22)13-15)20(24-18)23-7-4-8-27-9-11-31-12-10-27/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,23,24)
InChIKeyFVQABJLUFQZCMU-UHFFFAOYSA-N
XLogP1.27
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)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

7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
CID 3660868
8-(1,3-benzodioxol-5-ylmethylamino)-7-[(3-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 989632
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3296384
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione
CID 17407784
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione
CID 71029597
7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 2969988
8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 171363049
7-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 118724648
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 2962705
2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
CID 7005213

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione?
The IUPAC name of 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione (CID 663234) is 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione?
The canonical SMILES for 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione is Cn1c(=O)c2c(nc(NCCCN3CCOCC3)n2Cc2cccc(Cl)c2)n(C)c1=O.
What is the InChIKey of 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione?
The InChIKey is FVQABJLUFQZCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O3/c1-25-18-17(19(29)26(2)21(25)30)28(14-15-5-3-6-16(22)13-15)20(24-18)23-7-4-8-27-9-11-31-12-10-27/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,23,24).
What are the key properties of 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione?
7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione has a molecular weight of 446.94 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-morpholin-4-ylpropylamino)purine-2,6-dione is sourced from PubChem (CID 663234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).