8-(cyclohexylamino)-7-[(2Z,4Z)-3-fluoro-2-propylhepta-2,4,6-trienyl]-1,3-dimethylpurine-2,6-dione

C23H32FN5O2 — CID 142130002

IUPAC8-(cyclohexylamino)-7-[(2Z,4Z)-3-fluoro-2-propylhepta-2,4,6-trienyl]-1,3-dimethylpurine-2,6-dione
SMILESC=C/C=C\C(F)=C(/CCC)Cn1c(NC2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H32FN5O2/c1-5-7-14-18(24)16(11-6-2)15-29-19-20(27(3)23(31)28(4)21(19)30)26-22(29)25-17-12-9-8-10-13-17/h5,7,14,17H,1,6,8-13,15H2,2-4H3,(H,25,26)/b14-7-,18-16-
InChIKeyINYXHQWDVGSLPZ-RCMPXGMESA-N
MW429.54 g/mol
LogP3.94
Rot. Bonds8

About 8-(cyclohexylamino)-7-[(2Z,4Z)-3-fluoro-2-propylhepta-2,4,6-trienyl]-1,3-dimethylpurine-2,6-dione

8-(cyclohexylamino)-7-[(2Z,4Z)-3-fluoro-2-propylhepta-2,4,6-trienyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 142130002) has the molecular formula C23H32FN5O2 and a molecular weight of 429.54 g/mol. Its IUPAC name is 8-(cyclohexylamino)-7-[(2Z,4Z)-3-fluoro-2-propylhepta-2,4,6-trienyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(cyclohexylamino)-7-[(2Z,4Z)-3-fluoro-2-propylhepta-2,4,6-trienyl]-1,3-dimethylpurine-2,6-dione
PubChem CID142130002
Molecular FormulaC23H32FN5O2
Molecular Weight429.54 g/mol
Exact Mass429.25
IUPAC Name8-(cyclohexylamino)-7-[(2Z,4Z)-3-fluoro-2-propylhepta-2,4,6-trienyl]-1,3-dimethylpurine-2,6-dione
SMILESC=C/C=C\C(F)=C(/CCC)Cn1c(NC2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H32FN5O2/c1-5-7-14-18(24)16(11-6-2)15-29-19-20(27(3)23(31)28(4)21(19)30)26-22(29)25-17-12-9-8-10-13-17/h5,7,14,17H,1,6,8-13,15H2,2-4H3,(H,25,26)/b14-7-,18-16-
InChIKeyINYXHQWDVGSLPZ-RCMPXGMESA-N
XLogP3.94
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

8-(cyclohexylamino)-7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 980870
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
8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23527127
7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 1277648
8-(cyclohexylamino)-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 23527117
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione
CID 23527110
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-cycloheptylacetamide
CID 51139859
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione
CID 23527109
7-[(3-chloro-4-methoxyphenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 23527089
N-cyclohexyl-2-[8-(cyclohexylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 657449
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)-7-[(2Z,4Z)-3-fluoro-2-propylhepta-2,4,6-trienyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(cyclohexylamino)-7-[(2Z,4Z)-3-fluoro-2-propylhepta-2,4,6-trienyl]-1,3-dimethylpurine-2,6-dione (CID 142130002) is 8-(cyclohexylamino)-7-[(2Z,4Z)-3-fluoro-2-propylhepta-2,4,6-trienyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(cyclohexylamino)-7-[(2Z,4Z)-3-fluoro-2-propylhepta-2,4,6-trienyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(cyclohexylamino)-7-[(2Z,4Z)-3-fluoro-2-propylhepta-2,4,6-trienyl]-1,3-dimethylpurine-2,6-dione is C=C/C=C\C(F)=C(/CCC)Cn1c(NC2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(cyclohexylamino)-7-[(2Z,4Z)-3-fluoro-2-propylhepta-2,4,6-trienyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is INYXHQWDVGSLPZ-RCMPXGMESA-N. The full InChI is InChI=1S/C23H32FN5O2/c1-5-7-14-18(24)16(11-6-2)15-29-19-20(27(3)23(31)28(4)21(19)30)26-22(29)25-17-12-9-8-10-13-17/h5,7,14,17H,1,6,8-13,15H2,2-4H3,(H,25,26)/b14-7-,18-16-.
What are the key properties of 8-(cyclohexylamino)-7-[(2Z,4Z)-3-fluoro-2-propylhepta-2,4,6-trienyl]-1,3-dimethylpurine-2,6-dione?
8-(cyclohexylamino)-7-[(2Z,4Z)-3-fluoro-2-propylhepta-2,4,6-trienyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 429.54 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexylamino)-7-[(2Z,4Z)-3-fluoro-2-propylhepta-2,4,6-trienyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 142130002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).