8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

C21H27N5O3 — CID 11502157

IUPAC8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC3CCCCCC3)n2Cc2ccc(O)cc2)n(C)c1=O
InChIInChI=1S/C21H27N5O3/c1-24-18-17(19(28)25(2)21(24)29)26(13-14-9-11-16(27)12-10-14)20(23-18)22-15-7-5-3-4-6-8-15/h9-12,15,27H,3-8,13H2,1-2H3,(H,22,23)
InChIKeyGKSAHXHDXDBGCR-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.32
Rot. Bonds4

About 8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 11502157) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID11502157
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NC3CCCCCC3)n2Cc2ccc(O)cc2)n(C)c1=O
InChIInChI=1S/C21H27N5O3/c1-24-18-17(19(28)25(2)21(24)29)26(13-14-9-11-16(27)12-10-14)20(23-18)22-15-7-5-3-4-6-8-15/h9-12,15,27H,3-8,13H2,1-2H3,(H,22,23)
InChIKeyGKSAHXHDXDBGCR-UHFFFAOYSA-N
XLogP2.32
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 23527117
7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 23527089
8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23527127
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
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione
CID 23527110
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
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione
CID 23527109
7-benzyl-8-(cyclohexylamino)-1-ethyl-3-(2-methylpropyl)purine-2,6-dione
CID 11611568
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-cyclohexylacetamide
CID 1173813
8-[2-(4-hydroxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 2815784

Frequently Asked Questions

What is the IUPAC name of 8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 11502157) is 8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NC3CCCCCC3)n2Cc2ccc(O)cc2)n(C)c1=O.
What is the InChIKey of 8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is GKSAHXHDXDBGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-24-18-17(19(28)25(2)21(24)29)26(13-14-9-11-16(27)12-10-14)20(23-18)22-15-7-5-3-4-6-8-15/h9-12,15,27H,3-8,13H2,1-2H3,(H,22,23).
What are the key properties of 8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 397.48 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 11502157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).