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

C20H23Cl2N5O2 — CID 23527127

IUPAC8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O
InChIInChI=1S/C20H23Cl2N5O2/c1-25-17-16(18(28)26(2)20(25)29)27(11-13-14(21)9-6-10-15(13)22)19(24-17)23-12-7-4-3-5-8-12/h6,9-10,12H,3-5,7-8,11H2,1-2H3,(H,23,24)
InChIKeyLLQQXCNQZJAQAM-UHFFFAOYSA-N
MW436.34 g/mol
LogP3.53
Rot. Bonds4

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

8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 23527127) has the molecular formula C20H23Cl2N5O2 and a molecular weight of 436.34 g/mol. Its IUPAC name is 8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID23527127
Molecular FormulaC20H23Cl2N5O2
Molecular Weight436.34 g/mol
Exact Mass435.12
IUPAC Name8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O
InChIInChI=1S/C20H23Cl2N5O2/c1-25-17-16(18(28)26(2)20(25)29)27(11-13-14(21)9-6-10-15(13)22)19(24-17)23-12-7-4-3-5-8-12/h6,9-10,12H,3-5,7-8,11H2,1-2H3,(H,23,24)
InChIKeyLLQQXCNQZJAQAM-UHFFFAOYSA-N
XLogP3.53
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-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-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 11502157
8-(cyclohexylamino)-1,3-dimethyl-7-(pyridin-2-ylmethyl)purine-2,6-dione
CID 23527111
7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 1277648
7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 23527089
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione
CID 23527110
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione
CID 23527109
8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 23527117
1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione
CID 4220798
7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 3544740
8-(cyclohexylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione;8-(cyclohexylamino)-7-[(4-methoxy-3-methylphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 158952850
8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 980870
7-[(2,6-dichlorophenyl)methyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1,3-dimethylpurine-2,6-dione
CID 7008350

Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 23527127) is 8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2c(Cl)cccc2Cl)n(C)c1=O.
What is the InChIKey of 8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is LLQQXCNQZJAQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N5O2/c1-25-17-16(18(28)26(2)20(25)29)27(11-13-14(21)9-6-10-15(13)22)19(24-17)23-12-7-4-3-5-8-12/h6,9-10,12H,3-5,7-8,11H2,1-2H3,(H,23,24).
What are the key properties of 8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 436.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 23527127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).