8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C22H20Cl3N5O2 — CID 171363049

IUPAC8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3ccc(Cl)cc3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C22H20Cl3N5O2/c1-28-19-18(20(31)29(2)22(28)32)30(12-14-5-8-16(24)17(25)11-14)21(27-19)26-10-9-13-3-6-15(23)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H,26,27)
InChIKeyYYIBWXFZZRBBCN-UHFFFAOYSA-N
MW492.79 g/mol
LogP4.10
Rot. Bonds6

About 8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 171363049) has the molecular formula C22H20Cl3N5O2 and a molecular weight of 492.79 g/mol. Its IUPAC name is 8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID171363049
Molecular FormulaC22H20Cl3N5O2
Molecular Weight492.79 g/mol
Exact Mass491.07
IUPAC Name8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3ccc(Cl)cc3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O
InChIInChI=1S/C22H20Cl3N5O2/c1-28-19-18(20(31)29(2)22(28)32)30(12-14-5-8-16(24)17(25)11-14)21(27-19)26-10-9-13-3-6-15(23)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H,26,27)
InChIKeyYYIBWXFZZRBBCN-UHFFFAOYSA-N
XLogP4.10
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.79
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3296384
4-[2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethyl]benzenesulfonamide
CID 4874759
2-[[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]ethylazanium
CID 7005213
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
8-[(2-chlorophenyl)methylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3588132
8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874740
8-[(4-chlorophenyl)methylamino]-1-[(3,4-dichlorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 3779306
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione
CID 3149621
7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione
CID 71029597
8-[2-(4-chlorophenyl)sulfanylethylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874749
8-[(3-amino-2-hydroxypropyl)amino]-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5034258

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 171363049) is 8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCc3ccc(Cl)cc3)n2Cc2ccc(Cl)c(Cl)c2)n(C)c1=O.
What is the InChIKey of 8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is YYIBWXFZZRBBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N5O2/c1-28-19-18(20(31)29(2)22(28)32)30(12-14-5-8-16(24)17(25)11-14)21(27-19)26-10-9-13-3-6-15(23)7-4-13/h3-8,11H,9-10,12H2,1-2H3,(H,26,27).
What are the key properties of 8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 492.79 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-chlorophenyl)ethylamino]-7-[(3,4-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 171363049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).