8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione

C26H29N5O2 — CID 23527110

IUPAC8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2-c2ccccc2)n(C)c1=O
InChIInChI=1S/C26H29N5O2/c1-29-23-22(24(32)30(2)26(29)33)31(25(28-23)27-20-14-7-4-8-15-20)17-19-13-9-10-16-21(19)18-11-5-3-6-12-18/h3,5-6,9-13,16,20H,4,7-8,14-15,17H2,1-2H3,(H,27,28)
InChIKeyAQKJBFMSVUOKEW-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.89
Rot. Bonds5

About 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione

8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione (PubChem CID 23527110) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione
PubChem CID23527110
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2-c2ccccc2)n(C)c1=O
InChIInChI=1S/C26H29N5O2/c1-29-23-22(24(32)30(2)26(29)33)31(25(28-23)27-20-14-7-4-8-15-20)17-19-13-9-10-16-21(19)18-11-5-3-6-12-18/h3,5-6,9-13,16,20H,4,7-8,14-15,17H2,1-2H3,(H,27,28)
InChIKeyAQKJBFMSVUOKEW-UHFFFAOYSA-N
XLogP3.89
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 1277648
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione
CID 23527109
8-(cyclohexylamino)-1,3-dimethyl-7-(pyridin-2-ylmethyl)purine-2,6-dione
CID 23527111
8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23527127
8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 11502157
1-[(2-chlorophenyl)methyl]-8-(cyclopentylamino)-3,7-dimethylpurine-2,6-dione
CID 4220798
8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 980870
8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 23527117
2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
CID 70030791
7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 23527089
1,3-dimethyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 937090
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

Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione (CID 23527110) is 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2-c2ccccc2)n(C)c1=O.
What is the InChIKey of 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione?
The InChIKey is AQKJBFMSVUOKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-29-23-22(24(32)30(2)26(29)33)31(25(28-23)27-20-14-7-4-8-15-20)17-19-13-9-10-16-21(19)18-11-5-3-6-12-18/h3,5-6,9-13,16,20H,4,7-8,14-15,17H2,1-2H3,(H,27,28).
What are the key properties of 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione?
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione has a molecular weight of 443.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 23527110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).