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

C43H56N10O5 — CID 158952850

IUPAC8-(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
SMILESCOc1ccc(Cn2c(NC3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C.Cc1cccc(Cn2c(NC3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H29N5O3.C21H27N5O2/c1-14-12-15(10-11-17(14)30-4)13-27-18-19(25(2)22(29)26(3)20(18)28)24-21(27)23-16-8-6-5-7-9-16;1-14-8-7-9-15(12-14)13-26-17-18(24(2)21(28)25(3)19(17)27)23-20(26)22-16-10-5-4-6-11-16/h10-12,16H,5-9,13H2,1-4H3,(H,23,24);7-9,12,16H,4-6,10-11,13H2,1-3H3,(H,22,23)
InChIKeyJLQMIGSZAZFLOX-UHFFFAOYSA-N
MW792.99 g/mol
LogP5.08
Rot. Bonds9

About 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

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 (PubChem CID 158952850) has the molecular formula C43H56N10O5 and a molecular weight of 792.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID158952850
Molecular FormulaC43H56N10O5
Molecular Weight792.99 g/mol
Exact Mass792.44
IUPAC Name8-(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
SMILESCOc1ccc(Cn2c(NC3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C.Cc1cccc(Cn2c(NC3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H29N5O3.C21H27N5O2/c1-14-12-15(10-11-17(14)30-4)13-27-18-19(25(2)22(29)26(3)20(18)28)24-21(27)23-16-8-6-5-7-9-16;1-14-8-7-9-15(12-14)13-26-17-18(24(2)21(28)25(3)19(17)27)23-20(26)22-16-10-5-4-6-11-16/h10-12,16H,5-9,13H2,1-4H3,(H,23,24);7-9,12,16H,4-6,10-11,13H2,1-3H3,(H,22,23)
InChIKeyJLQMIGSZAZFLOX-UHFFFAOYSA-N
XLogP5.08
TPSA156.93 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.99
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 23527089
8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 11502157
8-(cyclohexylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983150
8-(cyclopentylamino)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 1089301
8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23527127
8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 23527117
8-(cyclohexylamino)-1,3-dimethyl-7-(pyridin-2-ylmethyl)purine-2,6-dione
CID 23527111
8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 82018720
7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 1277648
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cn2c(NC3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1C.Cc1cccc(Cn2c(NC3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 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?
The InChIKey is JLQMIGSZAZFLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3.C21H27N5O2/c1-14-12-15(10-11-17(14)30-4)13-27-18-19(25(2)22(29)26(3)20(18)28)24-21(27)23-16-8-6-5-7-9-16;1-14-8-7-9-15(12-14)13-26-17-18(24(2)21(28)25(3)19(17)27)23-20(26)22-16-10-5-4-6-11-16/h10-12,16H,5-9,13H2,1-4H3,(H,23,24);7-9,12,16H,4-6,10-11,13H2,1-3H3,(H,22,23).
What are the key properties of 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?
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 has a molecular weight of 792.99 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158952850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).